5,11-di(carbazol-9-yl)-15-phenyl-8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene;8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene

C68H40B2N6OS — CID 163760513

About 5,11-di(carbazol-9-yl)-15-phenyl-8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene;8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene

5,11-di(carbazol-9-yl)-15-phenyl-8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene;8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene (PubChem CID 163760513) has the molecular formula C68H40B2N6OS and a molecular weight of 1010.80 g/mol. Its IUPAC name is 5,11-di(carbazol-9-yl)-15-phenyl-8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene;8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene.

Molecular Properties

• Compound Name: 5,11-di(carbazol-9-yl)-15-phenyl-8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene;8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene
• PubChem CID: 163760513
• Molecular Formula: C68H40B2N6OS
• Molecular Weight: 1010.80 g/mol
• Exact Mass: 1010.32
• IUPAC Name: 5,11-di(carbazol-9-yl)-15-phenyl-8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene;8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene
• SMILES: c1ccc(-c2nc3cccc4c3n2-c2cc(-n3c5ccccc5c5ccccc53)cc3c2B4c2ccc(-n4c5ccccc5c5ccccc54)cc2O3)cc1.c1ccc2c(c1)Sc1cccc3c1B2c1cccc2ncn-3c12
• InChI: InChI=1S/C49H29BN4O.C19H11BN2S/c1-2-13-30(14-3-1)49-51-39-20-12-19-38-48(39)54(49)44-27-32(53-42-23-10-6-17-35(42)36-18-7-11-24-43(36)53)29-46-47(44)50(38)37-26-25-31(28-45(37)55-46)52-40-21-8-4-15-33(40)34-16-5-9-22-41(34)52;1-2-9-16-12(5-1)20-13-6-3-7-14-19(13)22(11-21-14)15-8-4-10-17(23-16)18(15)20/h1-29H;1-11H
• InChIKey: LXTWKJYCMJUBSW-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 54.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.80
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,11-di(carbazol-9-yl)-15-phenyl-8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene;8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene?

The IUPAC name of 5,11-di(carbazol-9-yl)-15-phenyl-8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene;8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene (CID 163760513) is 5,11-di(carbazol-9-yl)-15-phenyl-8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene;8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene.

What is the SMILES notation for 5,11-di(carbazol-9-yl)-15-phenyl-8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene;8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene?

The canonical SMILES for 5,11-di(carbazol-9-yl)-15-phenyl-8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene;8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene is c1ccc(-c2nc3cccc4c3n2-c2cc(-n3c5ccccc5c5ccccc53)cc3c2B4c2ccc(-n4c5ccccc5c5ccccc54)cc2O3)cc1.c1ccc2c(c1)Sc1cccc3c1B2c1cccc2ncn-3c12.

What is the InChIKey of 5,11-di(carbazol-9-yl)-15-phenyl-8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene;8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene?

The InChIKey is LXTWKJYCMJUBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29BN4O.C19H11BN2S/c1-2-13-30(14-3-1)49-51-39-20-12-19-38-48(39)54(49)44-27-32(53-42-23-10-6-17-35(42)36-18-7-11-24-43(36)53)29-46-47(44)50(38)37-26-25-31(28-45(37)55-46)52-40-21-8-4-15-33(40)34-16-5-9-22-41(34)52;1-2-9-16-12(5-1)20-13-6-3-7-14-19(13)22(11-21-14)15-8-4-10-17(23-16)18(15)20/h1-29H;1-11H.

What are the key properties of 5,11-di(carbazol-9-yl)-15-phenyl-8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene;8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene?

5,11-di(carbazol-9-yl)-15-phenyl-8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene;8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene has a molecular weight of 1010.80 g/mol, XLogP of 12.14, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11-di(carbazol-9-yl)-15-phenyl-8-oxa-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene;8-thia-14,16-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene is sourced from PubChem (CID 163760513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).