12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-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-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-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-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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-tridecaen-6-amine

C193H186B3N9OS3 — CID 165046214

About 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-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-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-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-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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-tridecaen-6-amine

12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-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-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-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-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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-tridecaen-6-amine (PubChem CID 165046214) has the molecular formula C193H186B3N9OS3 and a molecular weight of 2776.31 g/mol. Its IUPAC name is 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-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-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-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-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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-tridecaen-6-amine.

Molecular Properties

• Compound Name: 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-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-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-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-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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-tridecaen-6-amine
• PubChem CID: 165046214
• Molecular Formula: C193H186B3N9OS3
• Molecular Weight: 2776.31 g/mol
• Exact Mass: 2774.42
• IUPAC Name: 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-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-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-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-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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-tridecaen-6-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2cccc3c5c6ccccc6sc5n-4c23)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4oc5ccccc5c24)c2cc(C(C)(C)C)cc4c2B3c2cccc3c5c6ccccc6sc5n-4c23)cc1.Cc1cc2c(cc1N1c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc3B3c4c1cc(C(C)(C)C)cc4-n1c4sc5ccccc5c4c4cccc3c41)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C66H64BN3S.C65H68BN3S.C62H54BN3OS/c1-63(2,3)42-25-30-46(31-26-42)68(47-32-27-43(28-33-47)64(4,5)6)48-34-35-52-55(40-48)69(54-36-29-44(65(7,8)9)37-51(54)41-19-14-13-15-20-41)56-38-45(66(10,11)12)39-57-60(56)67(52)53-23-18-22-50-59-49-21-16-17-24-58(49)71-62(59)70(57)61(50)53;1-39-34-48-49(65(13,14)33-32-64(48,11)12)38-52(39)68-53-37-45(67(43-26-22-40(23-27-43)61(2,3)4)44-28-24-41(25-29-44)62(5,6)7)30-31-50(53)66-51-20-17-19-47-57-46-18-15-16-21-56(46)70-60(57)69(59(47)51)55-36-42(63(8,9)10)35-54(68)58(55)66;1-60(2,3)37-24-28-40(29-25-37)64(41-30-26-38(27-31-41)61(4,5)6)42-32-33-46-49(36-42)65(48-20-15-22-53-56(48)43-16-10-12-21-52(43)67-53)50-34-39(62(7,8)9)35-51-57(50)63(46)47-19-14-18-45-55-44-17-11-13-23-54(44)68-59(55)66(51)58(45)47/h13-40H,1-12H3;15-31,34-38H,32-33H2,1-14H3;10-36H,1-9H3
• InChIKey: OYBKDWUKICRPMJ-UHFFFAOYSA-N
• XLogP: 49.44
• TPSA: 47.37 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2776.31
LogP ≤ 5	49.44
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 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-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-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-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-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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-tridecaen-6-amine?

The IUPAC name of 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-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-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-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-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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-tridecaen-6-amine (CID 165046214) is 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-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-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-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-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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-tridecaen-6-amine.

What is the SMILES notation for 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-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-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-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-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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-tridecaen-6-amine?

The canonical SMILES for 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-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-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-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-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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-tridecaen-6-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2cccc3c5c6ccccc6sc5n-4c23)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4oc5ccccc5c24)c2cc(C(C)(C)C)cc4c2B3c2cccc3c5c6ccccc6sc5n-4c23)cc1.Cc1cc2c(cc1N1c3cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc3B3c4c1cc(C(C)(C)C)cc4-n1c4sc5ccccc5c4c4cccc3c41)C(C)(C)CCC2(C)C.

What is the InChIKey of 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-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-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-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-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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-tridecaen-6-amine?

The InChIKey is OYBKDWUKICRPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H64BN3S.C65H68BN3S.C62H54BN3OS/c1-63(2,3)42-25-30-46(31-26-42)68(47-32-27-43(28-33-47)64(4,5)6)48-34-35-52-55(40-48)69(54-36-29-44(65(7,8)9)37-51(54)41-19-14-13-15-20-41)56-38-45(66(10,11)12)39-57-60(56)67(52)53-23-18-22-50-59-49-21-16-17-24-58(49)71-62(59)70(57)61(50)53;1-39-34-48-49(65(13,14)33-32-64(48,11)12)38-52(39)68-53-37-45(67(43-26-22-40(23-27-43)61(2,3)4)44-28-24-41(25-29-44)62(5,6)7)30-31-50(53)66-51-20-17-19-47-57-46-18-15-16-21-56(46)70-60(57)69(59(47)51)55-36-42(63(8,9)10)35-54(68)58(55)66;1-60(2,3)37-24-28-40(29-25-37)64(41-30-26-38(27-31-41)61(4,5)6)42-32-33-46-49(36-42)65(48-20-15-22-53-56(48)43-16-10-12-21-52(43)67-53)50-34-39(62(7,8)9)35-51-57(50)63(46)47-19-14-18-45-55-44-17-11-13-23-54(44)68-59(55)66(51)58(45)47/h13-40H,1-12H3;15-31,34-38H,32-33H2,1-14H3;10-36H,1-9H3.

What are the key properties of 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-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-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-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-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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-tridecaen-6-amine?

12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-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-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-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-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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-tridecaen-6-amine has a molecular weight of 2776.31 g/mol, XLogP of 49.44, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(4-tert-butyl-2-phenylphenyl)-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-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-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-tridecaen-6-amine;12-tert-butyl-N,N-bis(4-tert-butylphenyl)-9-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-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-tridecaen-6-amine is sourced from PubChem (CID 165046214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).