22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19,25-bis(4-tert-butylphenyl)-8,8,11,11,32,32-hexamethyl-4,30-dioxa-36-thia-19,25-diaza-1-boradecacyclo[18.17.1.02,18.03,15.05,14.07,12.024,38.026,37.027,35.029,33]octatriaconta-2(18),3(15),5,7(12),13,16,20(38),21,23,26(37),27,29(33),34-tridecaene

C72H76BN3O2S — CID 164708554

About 22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19,25-bis(4-tert-butylphenyl)-8,8,11,11,32,32-hexamethyl-4,30-dioxa-36-thia-19,25-diaza-1-boradecacyclo[18.17.1.02,18.03,15.05,14.07,12.024,38.026,37.027,35.029,33]octatriaconta-2(18),3(15),5,7(12),13,16,20(38),21,23,26(37),27,29(33),34-tridecaene

22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19,25-bis(4-tert-butylphenyl)-8,8,11,11,32,32-hexamethyl-4,30-dioxa-36-thia-19,25-diaza-1-boradecacyclo[18.17.1.02,18.03,15.05,14.07,12.024,38.026,37.027,35.029,33]octatriaconta-2(18),3(15),5,7(12),13,16,20(38),21,23,26(37),27,29(33),34-tridecaene (PubChem CID 164708554) has the molecular formula C72H76BN3O2S and a molecular weight of 1058.30 g/mol. Its IUPAC name is 22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19,25-bis(4-tert-butylphenyl)-8,8,11,11,32,32-hexamethyl-4,30-dioxa-36-thia-19,25-diaza-1-boradecacyclo[18.17.1.02,18.03,15.05,14.07,12.024,38.026,37.027,35.029,33]octatriaconta-2(18),3(15),5,7(12),13,16,20(38),21,23,26(37),27,29(33),34-tridecaene.

Molecular Properties

• Compound Name: 22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19,25-bis(4-tert-butylphenyl)-8,8,11,11,32,32-hexamethyl-4,30-dioxa-36-thia-19,25-diaza-1-boradecacyclo[18.17.1.02,18.03,15.05,14.07,12.024,38.026,37.027,35.029,33]octatriaconta-2(18),3(15),5,7(12),13,16,20(38),21,23,26(37),27,29(33),34-tridecaene
• PubChem CID: 164708554
• Molecular Formula: C72H76BN3O2S
• Molecular Weight: 1058.30 g/mol
• Exact Mass: 1057.58
• IUPAC Name: 22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19,25-bis(4-tert-butylphenyl)-8,8,11,11,32,32-hexamethyl-4,30-dioxa-36-thia-19,25-diaza-1-boradecacyclo[18.17.1.02,18.03,15.05,14.07,12.024,38.026,37.027,35.029,33]octatriaconta-2(18),3(15),5,7(12),13,16,20(38),21,23,26(37),27,29(33),34-tridecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc(N4c5ccccc5C5(C)CCCCC45C)cc4c3B(c3sc5cc6c(cc5c3N4c3ccc(C(C)(C)C)cc3)OCC6(C)C)c3c2ccc2c3oc3cc4c(cc32)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C72H76BN3O2S/c1-66(2,3)42-21-25-44(26-22-42)74-55-30-29-47-48-37-51-52(69(9,10)34-33-68(51,7)8)39-58(48)78-64(47)62(55)73-61-56(74)35-46(76-54-20-16-15-19-50(54)71(13)31-17-18-32-72(71,76)14)36-57(61)75(45-27-23-43(24-28-45)67(4,5)6)63-49-38-59-53(70(11,12)41-77-59)40-60(49)79-65(63)73/h15-16,19-30,35-40H,17-18,31-34,41H2,1-14H3
• InChIKey: OCLHSHBAEWEFFU-UHFFFAOYSA-N
• XLogP: 18.24
• TPSA: 32.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.30
LogP ≤ 5	18.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19,25-bis(4-tert-butylphenyl)-8,8,11,11,32,32-hexamethyl-4,30-dioxa-36-thia-19,25-diaza-1-boradecacyclo[18.17.1.02,18.03,15.05,14.07,12.024,38.026,37.027,35.029,33]octatriaconta-2(18),3(15),5,7(12),13,16,20(38),21,23,26(37),27,29(33),34-tridecaene?

The IUPAC name of 22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19,25-bis(4-tert-butylphenyl)-8,8,11,11,32,32-hexamethyl-4,30-dioxa-36-thia-19,25-diaza-1-boradecacyclo[18.17.1.02,18.03,15.05,14.07,12.024,38.026,37.027,35.029,33]octatriaconta-2(18),3(15),5,7(12),13,16,20(38),21,23,26(37),27,29(33),34-tridecaene (CID 164708554) is 22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19,25-bis(4-tert-butylphenyl)-8,8,11,11,32,32-hexamethyl-4,30-dioxa-36-thia-19,25-diaza-1-boradecacyclo[18.17.1.02,18.03,15.05,14.07,12.024,38.026,37.027,35.029,33]octatriaconta-2(18),3(15),5,7(12),13,16,20(38),21,23,26(37),27,29(33),34-tridecaene.

What is the SMILES notation for 22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19,25-bis(4-tert-butylphenyl)-8,8,11,11,32,32-hexamethyl-4,30-dioxa-36-thia-19,25-diaza-1-boradecacyclo[18.17.1.02,18.03,15.05,14.07,12.024,38.026,37.027,35.029,33]octatriaconta-2(18),3(15),5,7(12),13,16,20(38),21,23,26(37),27,29(33),34-tridecaene?

The canonical SMILES for 22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19,25-bis(4-tert-butylphenyl)-8,8,11,11,32,32-hexamethyl-4,30-dioxa-36-thia-19,25-diaza-1-boradecacyclo[18.17.1.02,18.03,15.05,14.07,12.024,38.026,37.027,35.029,33]octatriaconta-2(18),3(15),5,7(12),13,16,20(38),21,23,26(37),27,29(33),34-tridecaene is CC(C)(C)c1ccc(N2c3cc(N4c5ccccc5C5(C)CCCCC45C)cc4c3B(c3sc5cc6c(cc5c3N4c3ccc(C(C)(C)C)cc3)OCC6(C)C)c3c2ccc2c3oc3cc4c(cc32)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19,25-bis(4-tert-butylphenyl)-8,8,11,11,32,32-hexamethyl-4,30-dioxa-36-thia-19,25-diaza-1-boradecacyclo[18.17.1.02,18.03,15.05,14.07,12.024,38.026,37.027,35.029,33]octatriaconta-2(18),3(15),5,7(12),13,16,20(38),21,23,26(37),27,29(33),34-tridecaene?

The InChIKey is OCLHSHBAEWEFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H76BN3O2S/c1-66(2,3)42-21-25-44(26-22-42)74-55-30-29-47-48-37-51-52(69(9,10)34-33-68(51,7)8)39-58(48)78-64(47)62(55)73-61-56(74)35-46(76-54-20-16-15-19-50(54)71(13)31-17-18-32-72(71,76)14)36-57(61)75(45-27-23-43(24-28-45)67(4,5)6)63-49-38-59-53(70(11,12)41-77-59)40-60(49)79-65(63)73/h15-16,19-30,35-40H,17-18,31-34,41H2,1-14H3.

What are the key properties of 22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19,25-bis(4-tert-butylphenyl)-8,8,11,11,32,32-hexamethyl-4,30-dioxa-36-thia-19,25-diaza-1-boradecacyclo[18.17.1.02,18.03,15.05,14.07,12.024,38.026,37.027,35.029,33]octatriaconta-2(18),3(15),5,7(12),13,16,20(38),21,23,26(37),27,29(33),34-tridecaene?

22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19,25-bis(4-tert-butylphenyl)-8,8,11,11,32,32-hexamethyl-4,30-dioxa-36-thia-19,25-diaza-1-boradecacyclo[18.17.1.02,18.03,15.05,14.07,12.024,38.026,37.027,35.029,33]octatriaconta-2(18),3(15),5,7(12),13,16,20(38),21,23,26(37),27,29(33),34-tridecaene has a molecular weight of 1058.30 g/mol, XLogP of 18.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-19,25-bis(4-tert-butylphenyl)-8,8,11,11,32,32-hexamethyl-4,30-dioxa-36-thia-19,25-diaza-1-boradecacyclo[18.17.1.02,18.03,15.05,14.07,12.024,38.026,37.027,35.029,33]octatriaconta-2(18),3(15),5,7(12),13,16,20(38),21,23,26(37),27,29(33),34-tridecaene is sourced from PubChem (CID 164708554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).