20,30-di(carbazol-9-yl)-23,27-diphenyl-17,23,27,33-tetraza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine

C150H97B4N11 — CID 159272798

About 20,30-di(carbazol-9-yl)-23,27-diphenyl-17,23,27,33-tetraza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine

20,30-di(carbazol-9-yl)-23,27-diphenyl-17,23,27,33-tetraza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine (PubChem CID 159272798) has the molecular formula C150H97B4N11 and a molecular weight of 2096.75 g/mol. Its IUPAC name is 20,30-di(carbazol-9-yl)-23,27-diphenyl-17,23,27,33-tetraza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine.

Molecular Properties

• Compound Name: 20,30-di(carbazol-9-yl)-23,27-diphenyl-17,23,27,33-tetraza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
• PubChem CID: 159272798
• Molecular Formula: C150H97B4N11
• Molecular Weight: 2096.75 g/mol
• Exact Mass: 2095.83
• IUPAC Name: 20,30-di(carbazol-9-yl)-23,27-diphenyl-17,23,27,33-tetraza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2ccccc2N3c2ccccc2)cc1.c1ccc(N2c3cc4c(cc3B3c5c2cc(-n2c6ccccc6c6ccccc62)cc5-n2c5ccccc5c5cccc3c52)B2c3c(cc(-n5c6ccccc6c6ccccc65)cc3-n3c5ccccc5c5cccc2c53)N4c2ccccc2)cc1.c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cccc2c43)cc1
• InChI: InChI=1S/C78H46B2N6.C42H30BN3.C30H21BN2/c1-3-21-47(22-4-1)81-69-46-70-62(45-61(69)79-59-33-19-31-57-55-29-11-17-39-67(55)85(77(57)59)73-43-49(41-71(81)75(73)79)83-63-35-13-7-25-51(63)52-26-8-14-36-64(52)83)80-60-34-20-32-58-56-30-12-18-40-68(56)86(78(58)60)74-44-50(42-72(76(74)80)82(70)48-23-5-2-6-24-48)84-65-37-15-9-27-53(65)54-28-10-16-38-66(54)84;1-5-17-31(18-6-1)44(32-19-7-2-8-20-32)35-29-40-42-41(30-35)46(34-23-11-4-12-24-34)39-28-16-14-26-37(39)43(42)36-25-13-15-27-38(36)45(40)33-21-9-3-10-22-33;1-3-12-22(13-4-1)32-26-18-9-7-16-24(26)31-25-17-8-10-19-27(25)33(23-14-5-2-6-15-23)29-21-11-20-28(32)30(29)31/h1-46H;1-30H;1-21H
• InChIKey: KXXOUHWETCMNSM-UHFFFAOYSA-N
• XLogP: 30.31
• TPSA: 42.40 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2096.75
LogP ≤ 5	30.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20,30-di(carbazol-9-yl)-23,27-diphenyl-17,23,27,33-tetraza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?

The IUPAC name of 20,30-di(carbazol-9-yl)-23,27-diphenyl-17,23,27,33-tetraza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine (CID 159272798) is 20,30-di(carbazol-9-yl)-23,27-diphenyl-17,23,27,33-tetraza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine.

What is the SMILES notation for 20,30-di(carbazol-9-yl)-23,27-diphenyl-17,23,27,33-tetraza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?

The canonical SMILES for 20,30-di(carbazol-9-yl)-23,27-diphenyl-17,23,27,33-tetraza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2ccccc2N3c2ccccc2)cc1.c1ccc(N2c3cc4c(cc3B3c5c2cc(-n2c6ccccc6c6ccccc62)cc5-n2c5ccccc5c5cccc3c52)B2c3c(cc(-n5c6ccccc6c6ccccc65)cc3-n3c5ccccc5c5cccc2c53)N4c2ccccc2)cc1.c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cccc2c43)cc1.

What is the InChIKey of 20,30-di(carbazol-9-yl)-23,27-diphenyl-17,23,27,33-tetraza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?

The InChIKey is KXXOUHWETCMNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H46B2N6.C42H30BN3.C30H21BN2/c1-3-21-47(22-4-1)81-69-46-70-62(45-61(69)79-59-33-19-31-57-55-29-11-17-39-67(55)85(77(57)59)73-43-49(41-71(81)75(73)79)83-63-35-13-7-25-51(63)52-26-8-14-36-64(52)83)80-60-34-20-32-58-56-30-12-18-40-68(56)86(78(58)60)74-44-50(42-72(76(74)80)82(70)48-23-5-2-6-24-48)84-65-37-15-9-27-53(65)54-28-10-16-38-66(54)84;1-5-17-31(18-6-1)44(32-19-7-2-8-20-32)35-29-40-42-41(30-35)46(34-23-11-4-12-24-34)39-28-16-14-26-37(39)43(42)36-25-13-15-27-38(36)45(40)33-21-9-3-10-22-33;1-3-12-22(13-4-1)32-26-18-9-7-16-24(26)31-25-17-8-10-19-27(25)33(23-14-5-2-6-15-23)29-21-11-20-28(32)30(29)31/h1-46H;1-30H;1-21H.

What are the key properties of 20,30-di(carbazol-9-yl)-23,27-diphenyl-17,23,27,33-tetraza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine?

20,30-di(carbazol-9-yl)-23,27-diphenyl-17,23,27,33-tetraza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine has a molecular weight of 2096.75 g/mol, XLogP of 30.31, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 20,30-di(carbazol-9-yl)-23,27-diphenyl-17,23,27,33-tetraza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;N,N,8,14-tetraphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine is sourced from PubChem (CID 159272798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).