5-N,17-N,11-triphenyl-5-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-17-N-(9-phenylcarbazol-3-yl)-8,14-dioxa-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-diamine

C72H49BN4O2 — CID 163904965

About 5-N,17-N,11-triphenyl-5-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-17-N-(9-phenylcarbazol-3-yl)-8,14-dioxa-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-diamine

5-N,17-N,11-triphenyl-5-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-17-N-(9-phenylcarbazol-3-yl)-8,14-dioxa-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-diamine (PubChem CID 163904965) has the molecular formula C72H49BN4O2 and a molecular weight of 1013.02 g/mol. Its IUPAC name is 5-N,17-N,11-triphenyl-5-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-17-N-(9-phenylcarbazol-3-yl)-8,14-dioxa-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-diamine.

Molecular Properties

• Compound Name: 5-N,17-N,11-triphenyl-5-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-17-N-(9-phenylcarbazol-3-yl)-8,14-dioxa-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-diamine
• PubChem CID: 163904965
• Molecular Formula: C72H49BN4O2
• Molecular Weight: 1013.02 g/mol
• Exact Mass: 1012.39
• IUPAC Name: 5-N,17-N,11-triphenyl-5-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-17-N-(9-phenylcarbazol-3-yl)-8,14-dioxa-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-diamine
• SMILES: C1=CC2c3cc(N(c4ccccc4)c4ccc5c(c4)Oc4cc(-c6ccccc6)cc6c4B5c4ccc(N(c5ccccc5)c5ccc7c(c5)c5ccccc5n7-c5ccccc5)cc4O6)ccc3N(c3ccccc3)C2C=C1
• InChI: InChI=1S/C72H49BN4O2/c1-6-20-48(21-7-1)49-42-70-72-71(43-49)79-69-47-57(75(51-24-10-3-11-25-51)55-37-41-67-61(45-55)59-31-17-19-33-65(59)77(67)53-28-14-5-15-29-53)35-39-63(69)73(72)62-38-34-56(46-68(62)78-70)74(50-22-8-2-9-23-50)54-36-40-66-60(44-54)58-30-16-18-32-64(58)76(66)52-26-12-4-13-27-52/h1-47,58,64H
• InChIKey: QNCSNQTUKGGKPI-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 33.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.02
LogP ≤ 5	16.85
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-N,17-N,11-triphenyl-5-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-17-N-(9-phenylcarbazol-3-yl)-8,14-dioxa-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-diamine?

The IUPAC name of 5-N,17-N,11-triphenyl-5-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-17-N-(9-phenylcarbazol-3-yl)-8,14-dioxa-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-diamine (CID 163904965) is 5-N,17-N,11-triphenyl-5-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-17-N-(9-phenylcarbazol-3-yl)-8,14-dioxa-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-diamine.

What is the SMILES notation for 5-N,17-N,11-triphenyl-5-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-17-N-(9-phenylcarbazol-3-yl)-8,14-dioxa-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-diamine?

The canonical SMILES for 5-N,17-N,11-triphenyl-5-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-17-N-(9-phenylcarbazol-3-yl)-8,14-dioxa-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-diamine is C1=CC2c3cc(N(c4ccccc4)c4ccc5c(c4)Oc4cc(-c6ccccc6)cc6c4B5c4ccc(N(c5ccccc5)c5ccc7c(c5)c5ccccc5n7-c5ccccc5)cc4O6)ccc3N(c3ccccc3)C2C=C1.

What is the InChIKey of 5-N,17-N,11-triphenyl-5-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-17-N-(9-phenylcarbazol-3-yl)-8,14-dioxa-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-diamine?

The InChIKey is QNCSNQTUKGGKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H49BN4O2/c1-6-20-48(21-7-1)49-42-70-72-71(43-49)79-69-47-57(75(51-24-10-3-11-25-51)55-37-41-67-61(45-55)59-31-17-19-33-65(59)77(67)53-28-14-5-15-29-53)35-39-63(69)73(72)62-38-34-56(46-68(62)78-70)74(50-22-8-2-9-23-50)54-36-40-66-60(44-54)58-30-16-18-32-64(58)76(66)52-26-12-4-13-27-52/h1-47,58,64H.

What are the key properties of 5-N,17-N,11-triphenyl-5-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-17-N-(9-phenylcarbazol-3-yl)-8,14-dioxa-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-diamine?

5-N,17-N,11-triphenyl-5-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-17-N-(9-phenylcarbazol-3-yl)-8,14-dioxa-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-diamine has a molecular weight of 1013.02 g/mol, XLogP of 16.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,17-N,11-triphenyl-5-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-17-N-(9-phenylcarbazol-3-yl)-8,14-dioxa-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-diamine is sourced from PubChem (CID 163904965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).