N,N-bis(4-tert-butyl-2-methylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-9,9,26-trimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;6-tert-butyl-12-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6-tert-butyl-12-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene

C188H176B3N9O2S2 — CID 165079812

About N,N-bis(4-tert-butyl-2-methylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-9,9,26-trimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;6-tert-butyl-12-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6-tert-butyl-12-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene

N,N-bis(4-tert-butyl-2-methylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-9,9,26-trimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;6-tert-butyl-12-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6-tert-butyl-12-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene (PubChem CID 165079812) has the molecular formula C188H176B3N9O2S2 and a molecular weight of 2690.11 g/mol. Its IUPAC name is N,N-bis(4-tert-butyl-2-methylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-9,9,26-trimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;6-tert-butyl-12-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6-tert-butyl-12-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butyl-2-methylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-9,9,26-trimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;6-tert-butyl-12-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6-tert-butyl-12-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene
• PubChem CID: 165079812
• Molecular Formula: C188H176B3N9O2S2
• Molecular Weight: 2690.11 g/mol
• Exact Mass: 2688.37
• IUPAC Name: N,N-bis(4-tert-butyl-2-methylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-9,9,26-trimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;6-tert-butyl-12-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6-tert-butyl-12-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene
• SMILES: CC(C)(C)c1ccc2c(c1)N(c1cccc3c1oc1ccccc13)c1cc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc3c1B2c1cccc2c4c5ccccc5sc4n-3c12.CC(C)(C)c1ccc2c(c1)N(c1cccc3oc4ccccc4c13)c1cc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc3c1B2c1cccc2c4c5ccccc5sc4n-3c12.Cc1cc2c3c(c1)-n1c4c(c5cccc(c51)B3c1ccc(N(c3ccc(C(C)(C)C)cc3C)c3ccc(C(C)(C)C)cc3C)cc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1)C(C)(C)c1ccccc1-4
• InChI: InChI=1S/C68H68BN3.2C60H54BN3OS/c1-41-35-59-62-60(36-41)72-63-50(61-64(72)49-23-18-19-25-52(49)68(61,13)14)24-20-26-54(63)69(62)53-31-30-48(40-58(53)71(59)57-34-29-47(67(10,11)12)39-51(57)44-21-16-15-17-22-44)70(55-32-27-45(37-42(55)2)65(4,5)6)56-33-28-46(38-43(56)3)66(7,8)9;1-57(2,3)35-26-28-45-42(31-35)59(7)29-13-14-30-60(59,8)64(45)37-33-48-53-49(34-37)63-54-41(52-40-18-10-12-24-51(40)66-56(52)63)20-15-21-44(54)61(53)43-27-25-36(58(4,5)6)32-47(43)62(48)46-22-16-19-39-38-17-9-11-23-50(38)65-55(39)46;1-57(2,3)35-26-28-44-41(31-35)59(7)29-13-14-30-60(59,8)64(44)37-33-47-54-48(34-37)63-55-40(52-39-18-10-12-24-51(39)66-56(52)63)19-15-20-43(55)61(54)42-27-25-36(58(4,5)6)32-46(42)62(47)45-21-16-23-50-53(45)38-17-9-11-22-49(38)65-50/h15-40H,1-14H3;2*9-12,15-28,31-34H,13-14,29-30H2,1-8H3
• InChIKey: UXWVRBFMRXBWSI-UHFFFAOYSA-N
• XLogP: 46.20
• TPSA: 60.51 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2690.11
LogP ≤ 5	46.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butyl-2-methylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-9,9,26-trimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;6-tert-butyl-12-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6-tert-butyl-12-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene?

The IUPAC name of N,N-bis(4-tert-butyl-2-methylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-9,9,26-trimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;6-tert-butyl-12-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6-tert-butyl-12-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene (CID 165079812) is N,N-bis(4-tert-butyl-2-methylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-9,9,26-trimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;6-tert-butyl-12-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6-tert-butyl-12-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene.

What is the SMILES notation for N,N-bis(4-tert-butyl-2-methylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-9,9,26-trimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;6-tert-butyl-12-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6-tert-butyl-12-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene?

The canonical SMILES for N,N-bis(4-tert-butyl-2-methylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-9,9,26-trimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;6-tert-butyl-12-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6-tert-butyl-12-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene is CC(C)(C)c1ccc2c(c1)N(c1cccc3c1oc1ccccc13)c1cc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc3c1B2c1cccc2c4c5ccccc5sc4n-3c12.CC(C)(C)c1ccc2c(c1)N(c1cccc3oc4ccccc4c13)c1cc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc3c1B2c1cccc2c4c5ccccc5sc4n-3c12.Cc1cc2c3c(c1)-n1c4c(c5cccc(c51)B3c1ccc(N(c3ccc(C(C)(C)C)cc3C)c3ccc(C(C)(C)C)cc3C)cc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1)C(C)(C)c1ccccc1-4.

What is the InChIKey of N,N-bis(4-tert-butyl-2-methylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-9,9,26-trimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;6-tert-butyl-12-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6-tert-butyl-12-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene?

The InChIKey is UXWVRBFMRXBWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H68BN3.2C60H54BN3OS/c1-41-35-59-62-60(36-41)72-63-50(61-64(72)49-23-18-19-25-52(49)68(61,13)14)24-20-26-54(63)69(62)53-31-30-48(40-58(53)71(59)57-34-29-47(67(10,11)12)39-51(57)44-21-16-15-17-22-44)70(55-32-27-45(37-42(55)2)65(4,5)6)56-33-28-46(38-43(56)3)66(7,8)9;1-57(2,3)35-26-28-45-42(31-35)59(7)29-13-14-30-60(59,8)64(45)37-33-48-53-49(34-37)63-54-41(52-40-18-10-12-24-51(40)66-56(52)63)20-15-21-44(54)61(53)43-27-25-36(58(4,5)6)32-47(43)62(48)46-22-16-19-39-38-17-9-11-23-50(38)65-55(39)46;1-57(2,3)35-26-28-44-41(31-35)59(7)29-13-14-30-60(59,8)64(44)37-33-47-54-48(34-37)63-55-40(52-39-18-10-12-24-51(39)66-56(52)63)19-15-20-43(55)61(54)42-27-25-36(58(4,5)6)32-46(42)62(47)45-21-16-23-50-53(45)38-17-9-11-22-49(38)65-50/h15-40H,1-14H3;2*9-12,15-28,31-34H,13-14,29-30H2,1-8H3.

What are the key properties of N,N-bis(4-tert-butyl-2-methylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-9,9,26-trimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;6-tert-butyl-12-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6-tert-butyl-12-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene?

N,N-bis(4-tert-butyl-2-methylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-9,9,26-trimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;6-tert-butyl-12-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6-tert-butyl-12-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene has a molecular weight of 2690.11 g/mol, XLogP of 46.20, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butyl-2-methylphenyl)-23-(4-tert-butyl-2-phenylphenyl)-9,9,26-trimethyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine;6-tert-butyl-12-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-1-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene;6-tert-butyl-12-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9-dibenzofuran-4-yl-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(29),3(8),4,6,10,12,14(30),16(24),18,20,22,25,27-tridecaene is sourced from PubChem (CID 165079812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).