5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C118H77BN6 — CID 164800042

About 5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 164800042) has the molecular formula C118H77BN6 and a molecular weight of 1589.77 g/mol. Its IUPAC name is 5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• PubChem CID: 164800042
• Molecular Formula: C118H77BN6
• Molecular Weight: 1589.77 g/mol
• Exact Mass: 1588.63
• IUPAC Name: 5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: c1ccc(N2c3ccccc3B3c4ccc(-n5c6ccccc6c6cc(-c7c(-c8cccc(-c9ccc%10c(c9)CC%10)c8)cccc7-c7cccc(-c8cccc(-c9ccc%10c(c9)CC%10)c8-n8c9ccccc9c9c(-n%10c%11ccccc%11c%11cc(-n%12c%13ccccc%13c%13ccccc%13%12)ccc%11%10)cccc98)c7)ccc65)cc4N(c4ccccc4)c4cccc2c43)cc1
• InChI: InChI=1S/C118H77BN6/c1-3-29-85(30-4-1)120-109-48-18-12-42-100(109)119-101-64-62-88(73-114(101)121(86-31-5-2-6-32-86)113-52-24-51-112(120)117(113)119)123-104-45-15-9-35-95(104)98-71-84(61-65-107(98)123)115-89(80-26-19-25-76(68-80)79-59-55-74-53-57-77(74)67-79)38-21-39-90(115)81-27-20-28-82(70-81)91-40-22-41-92(83-60-56-75-54-58-78(75)69-83)118(91)125-106-47-17-11-37-97(106)116-110(49-23-50-111(116)125)124-105-46-16-10-36-96(105)99-72-87(63-66-108(99)124)122-102-43-13-7-33-93(102)94-34-8-14-44-103(94)122/h1-52,55-56,59-73H,53-54,57-58H2
• InChIKey: DDYOZQDJMPHWDW-UHFFFAOYSA-N
• XLogP: 28.36
• TPSA: 26.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1589.77
LogP ≤ 5	28.36
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 5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 164800042) is 5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is c1ccc(N2c3ccccc3B3c4ccc(-n5c6ccccc6c6cc(-c7c(-c8cccc(-c9ccc%10c(c9)CC%10)c8)cccc7-c7cccc(-c8cccc(-c9ccc%10c(c9)CC%10)c8-n8c9ccccc9c9c(-n%10c%11ccccc%11c%11cc(-n%12c%13ccccc%13c%13ccccc%13%12)ccc%11%10)cccc98)c7)ccc65)cc4N(c4ccccc4)c4cccc2c43)cc1.

What is the InChIKey of 5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is DDYOZQDJMPHWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H77BN6/c1-3-29-85(30-4-1)120-109-48-18-12-42-100(109)119-101-64-62-88(73-114(101)121(86-31-5-2-6-32-86)113-52-24-51-112(120)117(113)119)123-104-45-15-9-35-95(104)98-71-84(61-65-107(98)123)115-89(80-26-19-25-76(68-80)79-59-55-74-53-57-77(74)67-79)38-21-39-90(115)81-27-20-28-82(70-81)91-40-22-41-92(83-60-56-75-54-58-78(75)69-83)118(91)125-106-47-17-11-37-97(106)116-110(49-23-50-111(116)125)124-105-46-16-10-36-96(105)99-72-87(63-66-108(99)124)122-102-43-13-7-33-93(102)94-34-8-14-44-103(94)122/h1-52,55-56,59-73H,53-54,57-58H2.

What are the key properties of 5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 1589.77 g/mol, XLogP of 28.36, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-[3-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-6-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]phenyl]carbazol-9-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 164800042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).