27-tert-butyl-9-(7-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;12,27-ditert-butyl-9-dibenzofuran-1-yl-N,N-bis(2-methylphenyl)-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;12,27-ditert-butyl-9-dibenzofuran-4-yl-N,N-bis(2-methylphenyl)-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine

C192H174B3N9O3S2 — CID 164978770

About 27-tert-butyl-9-(7-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;12,27-ditert-butyl-9-dibenzofuran-1-yl-N,N-bis(2-methylphenyl)-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;12,27-ditert-butyl-9-dibenzofuran-4-yl-N,N-bis(2-methylphenyl)-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine

27-tert-butyl-9-(7-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;12,27-ditert-butyl-9-dibenzofuran-1-yl-N,N-bis(2-methylphenyl)-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;12,27-ditert-butyl-9-dibenzofuran-4-yl-N,N-bis(2-methylphenyl)-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine (PubChem CID 164978770) has the molecular formula C192H174B3N9O3S2 and a molecular weight of 2752.13 g/mol. Its IUPAC name is 27-tert-butyl-9-(7-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;12,27-ditert-butyl-9-dibenzofuran-1-yl-N,N-bis(2-methylphenyl)-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;12,27-ditert-butyl-9-dibenzofuran-4-yl-N,N-bis(2-methylphenyl)-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine.

Molecular Properties

• Compound Name: 27-tert-butyl-9-(7-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;12,27-ditert-butyl-9-dibenzofuran-1-yl-N,N-bis(2-methylphenyl)-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;12,27-ditert-butyl-9-dibenzofuran-4-yl-N,N-bis(2-methylphenyl)-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine
• PubChem CID: 164978770
• Molecular Formula: C192H174B3N9O3S2
• Molecular Weight: 2752.13 g/mol
• Exact Mass: 2750.35
• IUPAC Name: 27-tert-butyl-9-(7-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;12,27-ditert-butyl-9-dibenzofuran-1-yl-N,N-bis(2-methylphenyl)-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;12,27-ditert-butyl-9-dibenzofuran-4-yl-N,N-bis(2-methylphenyl)-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine
• SMILES: Cc1cc2c3c(c1)-n1c4c(c5cc(C(C)(C)C)cc(c51)B3c1ccc(N(c3ccc(C(C)(C)C)cc3C)c3ccc(C(C)(C)C)cc3C)cc1N2c1cccc2c1oc1cc(C(C)(C)C)ccc12)-c1ccccc1C4(C)C.Cc1ccccc1N(c1ccc2c(c1)N(c1cccc3c1oc1ccccc13)c1cc(C(C)(C)C)cc3c1B2c1cc(C(C)(C)C)cc2c4c5ccccc5sc4n-3c12)c1ccccc1C.Cc1ccccc1N(c1ccc2c(c1)N(c1cccc3oc4ccccc4c13)c1cc(C(C)(C)C)cc3c1B2c1cc(C(C)(C)C)cc2c4c5ccccc5sc4n-3c12)c1ccccc1C
• InChI: InChI=1S/C72H74BN3O.2C60H50BN3OS/c1-41-33-60-64-61(34-41)76-65-52(63-51-21-18-19-23-53(51)72(16,17)67(63)76)37-47(71(13,14)15)38-55(65)73(64)54-30-28-48(40-59(54)75(60)58-24-20-22-50-49-29-25-46(70(10,11)12)39-62(49)77-66(50)58)74(56-31-26-44(35-42(56)2)68(4,5)6)57-32-27-45(36-43(57)3)69(7,8)9;1-35-18-9-13-23-46(35)62(47-24-14-10-19-36(47)2)39-28-29-44-49(34-39)63(48-25-17-22-41-40-20-11-15-26-52(40)65-57(41)48)50-32-38(60(6,7)8)33-51-55(50)61(44)45-31-37(59(3,4)5)30-43-54-42-21-12-16-27-53(42)66-58(54)64(51)56(43)45;1-35-18-9-13-22-45(35)62(46-23-14-10-19-36(46)2)39-28-29-43-48(34-39)63(47-24-17-26-52-55(47)40-20-11-15-25-51(40)65-52)49-32-38(60(6,7)8)33-50-56(49)61(43)44-31-37(59(3,4)5)30-42-54-41-21-12-16-27-53(41)66-58(54)64(50)57(42)44/h18-40H,1-17H3;2*9-34H,1-8H3
• InChIKey: FEAFXSRGACPGOI-UHFFFAOYSA-N
• XLogP: 48.42
• TPSA: 73.65 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2752.13
LogP ≤ 5	48.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 27-tert-butyl-9-(7-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;12,27-ditert-butyl-9-dibenzofuran-1-yl-N,N-bis(2-methylphenyl)-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;12,27-ditert-butyl-9-dibenzofuran-4-yl-N,N-bis(2-methylphenyl)-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine?

The IUPAC name of 27-tert-butyl-9-(7-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;12,27-ditert-butyl-9-dibenzofuran-1-yl-N,N-bis(2-methylphenyl)-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;12,27-ditert-butyl-9-dibenzofuran-4-yl-N,N-bis(2-methylphenyl)-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine (CID 164978770) is 27-tert-butyl-9-(7-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;12,27-ditert-butyl-9-dibenzofuran-1-yl-N,N-bis(2-methylphenyl)-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;12,27-ditert-butyl-9-dibenzofuran-4-yl-N,N-bis(2-methylphenyl)-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine.

What is the SMILES notation for 27-tert-butyl-9-(7-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;12,27-ditert-butyl-9-dibenzofuran-1-yl-N,N-bis(2-methylphenyl)-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;12,27-ditert-butyl-9-dibenzofuran-4-yl-N,N-bis(2-methylphenyl)-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine?

The canonical SMILES for 27-tert-butyl-9-(7-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;12,27-ditert-butyl-9-dibenzofuran-1-yl-N,N-bis(2-methylphenyl)-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;12,27-ditert-butyl-9-dibenzofuran-4-yl-N,N-bis(2-methylphenyl)-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine is Cc1cc2c3c(c1)-n1c4c(c5cc(C(C)(C)C)cc(c51)B3c1ccc(N(c3ccc(C(C)(C)C)cc3C)c3ccc(C(C)(C)C)cc3C)cc1N2c1cccc2c1oc1cc(C(C)(C)C)ccc12)-c1ccccc1C4(C)C.Cc1ccccc1N(c1ccc2c(c1)N(c1cccc3c1oc1ccccc13)c1cc(C(C)(C)C)cc3c1B2c1cc(C(C)(C)C)cc2c4c5ccccc5sc4n-3c12)c1ccccc1C.Cc1ccccc1N(c1ccc2c(c1)N(c1cccc3oc4ccccc4c13)c1cc(C(C)(C)C)cc3c1B2c1cc(C(C)(C)C)cc2c4c5ccccc5sc4n-3c12)c1ccccc1C.

What is the InChIKey of 27-tert-butyl-9-(7-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;12,27-ditert-butyl-9-dibenzofuran-1-yl-N,N-bis(2-methylphenyl)-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;12,27-ditert-butyl-9-dibenzofuran-4-yl-N,N-bis(2-methylphenyl)-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine?

The InChIKey is FEAFXSRGACPGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H74BN3O.2C60H50BN3OS/c1-41-33-60-64-61(34-41)76-65-52(63-51-21-18-19-23-53(51)72(16,17)67(63)76)37-47(71(13,14)15)38-55(65)73(64)54-30-28-48(40-59(54)75(60)58-24-20-22-50-49-29-25-46(70(10,11)12)39-62(49)77-66(50)58)74(56-31-26-44(35-42(56)2)68(4,5)6)57-32-27-45(36-43(57)3)69(7,8)9;1-35-18-9-13-23-46(35)62(47-24-14-10-19-36(47)2)39-28-29-44-49(34-39)63(48-25-17-22-41-40-20-11-15-26-52(40)65-57(41)48)50-32-38(60(6,7)8)33-51-55(50)61(44)45-31-37(59(3,4)5)30-43-54-42-21-12-16-27-53(42)66-58(54)64(51)56(43)45;1-35-18-9-13-22-45(35)62(46-23-14-10-19-36(46)2)39-28-29-43-48(34-39)63(47-24-17-26-52-55(47)40-20-11-15-25-51(40)65-52)49-32-38(60(6,7)8)33-50-56(49)61(43)44-31-37(59(3,4)5)30-42-54-41-21-12-16-27-53(41)66-58(54)64(50)57(42)44/h18-40H,1-17H3;2*9-34H,1-8H3.

What are the key properties of 27-tert-butyl-9-(7-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;12,27-ditert-butyl-9-dibenzofuran-1-yl-N,N-bis(2-methylphenyl)-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;12,27-ditert-butyl-9-dibenzofuran-4-yl-N,N-bis(2-methylphenyl)-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine?

27-tert-butyl-9-(7-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;12,27-ditert-butyl-9-dibenzofuran-1-yl-N,N-bis(2-methylphenyl)-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;12,27-ditert-butyl-9-dibenzofuran-4-yl-N,N-bis(2-methylphenyl)-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine has a molecular weight of 2752.13 g/mol, XLogP of 48.42, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 27-tert-butyl-9-(7-tert-butyldibenzofuran-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-12,17,17-trimethyl-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;12,27-ditert-butyl-9-dibenzofuran-1-yl-N,N-bis(2-methylphenyl)-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine;12,27-ditert-butyl-9-dibenzofuran-4-yl-N,N-bis(2-methylphenyl)-17-thia-9,15-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.018,23.025,29.014,30]triaconta-1(28),3(8),4,6,10,12,14(30),16(24),18,20,22,25(29),26-tridecaen-6-amine is sourced from PubChem (CID 164978770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).