5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylcyclohexa-1,5-dien-1-yl)-11-[2,4,6-tri(propan-2-yl)phenyl]-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C91H94BN3S — CID 174100977

About 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylcyclohexa-1,5-dien-1-yl)-11-[2,4,6-tri(propan-2-yl)phenyl]-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylcyclohexa-1,5-dien-1-yl)-11-[2,4,6-tri(propan-2-yl)phenyl]-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 174100977) has the molecular formula C91H94BN3S and a molecular weight of 1272.65 g/mol. Its IUPAC name is 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylcyclohexa-1,5-dien-1-yl)-11-[2,4,6-tri(propan-2-yl)phenyl]-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylcyclohexa-1,5-dien-1-yl)-11-[2,4,6-tri(propan-2-yl)phenyl]-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 174100977
• Molecular Formula: C91H94BN3S
• Molecular Weight: 1272.65 g/mol
• Exact Mass: 1271.73
• IUPAC Name: 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylcyclohexa-1,5-dien-1-yl)-11-[2,4,6-tri(propan-2-yl)phenyl]-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)c1cc(C(C)C)c(-c2cc3c4c(c2)N(C2=C(c5ccccc5)CCC=C2c2ccccc2)c2cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc2B4c2ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc2S3)c(C(C)C)c1
• InChI: InChI=1S/C91H94BN3S/c1-54(2)59-44-69(55(3)4)85(70(45-59)56(5)6)60-46-82-86-84(47-60)96-83-53-66(94-79-42-34-63(90(13,14)15)50-73(79)74-51-64(91(16,17)18)35-43-80(74)94)37-39-76(83)92(86)75-38-36-65(93-77-40-32-61(88(7,8)9)48-71(77)72-49-62(89(10,11)12)33-41-78(72)93)52-81(75)95(82)87-67(57-26-21-19-22-27-57)30-25-31-68(87)58-28-23-20-24-29-58/h19-24,26-30,32-56H,25,31H2,1-18H3
• InChIKey: FLHMCWJSNCGWBX-UHFFFAOYSA-N
• XLogP: 23.83
• TPSA: 13.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1272.65
LogP ≤ 5	23.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylcyclohexa-1,5-dien-1-yl)-11-[2,4,6-tri(propan-2-yl)phenyl]-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylcyclohexa-1,5-dien-1-yl)-11-[2,4,6-tri(propan-2-yl)phenyl]-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 174100977) is 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylcyclohexa-1,5-dien-1-yl)-11-[2,4,6-tri(propan-2-yl)phenyl]-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylcyclohexa-1,5-dien-1-yl)-11-[2,4,6-tri(propan-2-yl)phenyl]-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylcyclohexa-1,5-dien-1-yl)-11-[2,4,6-tri(propan-2-yl)phenyl]-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)c1cc(C(C)C)c(-c2cc3c4c(c2)N(C2=C(c5ccccc5)CCC=C2c2ccccc2)c2cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc2B4c2ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc2S3)c(C(C)C)c1.

What is the InChIKey of 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylcyclohexa-1,5-dien-1-yl)-11-[2,4,6-tri(propan-2-yl)phenyl]-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is FLHMCWJSNCGWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H94BN3S/c1-54(2)59-44-69(55(3)4)85(70(45-59)56(5)6)60-46-82-86-84(47-60)96-83-53-66(94-79-42-34-63(90(13,14)15)50-73(79)74-51-64(91(16,17)18)35-43-80(74)94)37-39-76(83)92(86)75-38-36-65(93-77-40-32-61(88(7,8)9)48-71(77)72-49-62(89(10,11)12)33-41-78(72)93)52-81(75)95(82)87-67(57-26-21-19-22-27-57)30-25-31-68(87)58-28-23-20-24-29-58/h19-24,26-30,32-56H,25,31H2,1-18H3.

What are the key properties of 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylcyclohexa-1,5-dien-1-yl)-11-[2,4,6-tri(propan-2-yl)phenyl]-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylcyclohexa-1,5-dien-1-yl)-11-[2,4,6-tri(propan-2-yl)phenyl]-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1272.65 g/mol, XLogP of 23.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylcyclohexa-1,5-dien-1-yl)-11-[2,4,6-tri(propan-2-yl)phenyl]-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 174100977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).