2-[11-(2-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-4-carbazol-9-ylbenzonitrile

C67H56BN3S2 — CID 169027274

About 2-[11-(2-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-4-carbazol-9-ylbenzonitrile

2-[11-(2-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-4-carbazol-9-ylbenzonitrile (PubChem CID 169027274) has the molecular formula C67H56BN3S2 and a molecular weight of 978.15 g/mol. Its IUPAC name is 2-[11-(2-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-4-carbazol-9-ylbenzonitrile.

Molecular Properties

• Compound Name: 2-[11-(2-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-4-carbazol-9-ylbenzonitrile
• PubChem CID: 169027274
• Molecular Formula: C67H56BN3S2
• Molecular Weight: 978.15 g/mol
• Exact Mass: 977.40
• IUPAC Name: 2-[11-(2-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-4-carbazol-9-ylbenzonitrile
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)Sc1cc(-c3ccccc3C(C)(C)C)cc3c1B2c1ccc(-c2cc(-n4c5ccccc5c5ccccc54)ccc2C#N)cc1S3
• InChI: InChI=1S/C67H56BN3S2/c1-65(2,3)43-24-30-58-51(35-43)52-36-44(66(4,5)6)25-31-59(52)71(58)46-27-29-55-61(38-46)73-63-34-42(47-16-10-13-19-53(47)67(7,8)9)33-62-64(63)68(55)54-28-23-40(32-60(54)72-62)50-37-45(26-22-41(50)39-69)70-56-20-14-11-17-48(56)49-18-12-15-21-57(49)70/h10-38H,1-9H3
• InChIKey: NKMNFGQRNODDJH-UHFFFAOYSA-N
• XLogP: 16.42
• TPSA: 33.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.15
LogP ≤ 5	16.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[11-(2-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-4-carbazol-9-ylbenzonitrile?

The IUPAC name of 2-[11-(2-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-4-carbazol-9-ylbenzonitrile (CID 169027274) is 2-[11-(2-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-4-carbazol-9-ylbenzonitrile.

What is the SMILES notation for 2-[11-(2-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-4-carbazol-9-ylbenzonitrile?

The canonical SMILES for 2-[11-(2-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-4-carbazol-9-ylbenzonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)Sc1cc(-c3ccccc3C(C)(C)C)cc3c1B2c1ccc(-c2cc(-n4c5ccccc5c5ccccc54)ccc2C#N)cc1S3.

What is the InChIKey of 2-[11-(2-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-4-carbazol-9-ylbenzonitrile?

The InChIKey is NKMNFGQRNODDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H56BN3S2/c1-65(2,3)43-24-30-58-51(35-43)52-36-44(66(4,5)6)25-31-59(52)71(58)46-27-29-55-61(38-46)73-63-34-42(47-16-10-13-19-53(47)67(7,8)9)33-62-64(63)68(55)54-28-23-40(32-60(54)72-62)50-37-45(26-22-41(50)39-69)70-56-20-14-11-17-48(56)49-18-12-15-21-57(49)70/h10-38H,1-9H3.

What are the key properties of 2-[11-(2-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-4-carbazol-9-ylbenzonitrile?

2-[11-(2-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-4-carbazol-9-ylbenzonitrile has a molecular weight of 978.15 g/mol, XLogP of 16.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-(2-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-4-carbazol-9-ylbenzonitrile is sourced from PubChem (CID 169027274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).