16-[3,6-di(dibenzofuran-2-yl)carbazol-9-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene-15,17-dicarbonitrile

C68H34BN5O2 — CID 162774115

About 16-[3,6-di(dibenzofuran-2-yl)carbazol-9-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene-15,17-dicarbonitrile

16-[3,6-di(dibenzofuran-2-yl)carbazol-9-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene-15,17-dicarbonitrile (PubChem CID 162774115) has the molecular formula C68H34BN5O2 and a molecular weight of 963.87 g/mol. Its IUPAC name is 16-[3,6-di(dibenzofuran-2-yl)carbazol-9-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene-15,17-dicarbonitrile.

Molecular Properties

• Compound Name: 16-[3,6-di(dibenzofuran-2-yl)carbazol-9-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene-15,17-dicarbonitrile
• PubChem CID: 162774115
• Molecular Formula: C68H34BN5O2
• Molecular Weight: 963.87 g/mol
• Exact Mass: 963.28
• IUPAC Name: 16-[3,6-di(dibenzofuran-2-yl)carbazol-9-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene-15,17-dicarbonitrile
• SMILES: N#Cc1c(-n2c3ccc(-c4ccc5oc6ccccc6c5c4)cc3c3cc(-c4ccc5oc6ccccc6c5c4)ccc32)c(C#N)c2c3c1-n1c4ccccc4c4cccc(c41)B3c1cccc3c4ccccc4n-2c13
• InChI: InChI=1S/C68H34BN5O2/c70-35-51-64(52(36-71)68-63-67(51)73-55-19-5-1-11-41(55)45-15-9-17-53(65(45)73)69(63)54-18-10-16-46-42-12-2-6-20-56(42)74(68)66(46)54)72-57-27-23-37(39-25-29-61-49(33-39)43-13-3-7-21-59(43)75-61)31-47(57)48-32-38(24-28-58(48)72)40-26-30-62-50(34-40)44-14-4-8-22-60(44)76-62/h1-34H
• InChIKey: MGGWZHFHEYREHI-UHFFFAOYSA-N
• XLogP: 15.00
• TPSA: 88.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.87
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-[3,6-di(dibenzofuran-2-yl)carbazol-9-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene-15,17-dicarbonitrile?

The IUPAC name of 16-[3,6-di(dibenzofuran-2-yl)carbazol-9-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene-15,17-dicarbonitrile (CID 162774115) is 16-[3,6-di(dibenzofuran-2-yl)carbazol-9-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene-15,17-dicarbonitrile.

What is the SMILES notation for 16-[3,6-di(dibenzofuran-2-yl)carbazol-9-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene-15,17-dicarbonitrile?

The canonical SMILES for 16-[3,6-di(dibenzofuran-2-yl)carbazol-9-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene-15,17-dicarbonitrile is N#Cc1c(-n2c3ccc(-c4ccc5oc6ccccc6c5c4)cc3c3cc(-c4ccc5oc6ccccc6c5c4)ccc32)c(C#N)c2c3c1-n1c4ccccc4c4cccc(c41)B3c1cccc3c4ccccc4n-2c13.

What is the InChIKey of 16-[3,6-di(dibenzofuran-2-yl)carbazol-9-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene-15,17-dicarbonitrile?

The InChIKey is MGGWZHFHEYREHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H34BN5O2/c70-35-51-64(52(36-71)68-63-67(51)73-55-19-5-1-11-41(55)45-15-9-17-53(65(45)73)69(63)54-18-10-16-46-42-12-2-6-20-56(42)74(68)66(46)54)72-57-27-23-37(39-25-29-61-49(33-39)43-13-3-7-21-59(43)75-61)31-47(57)48-32-38(24-28-58(48)72)40-26-30-62-50(34-40)44-14-4-8-22-60(44)76-62/h1-34H.

What are the key properties of 16-[3,6-di(dibenzofuran-2-yl)carbazol-9-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene-15,17-dicarbonitrile?

16-[3,6-di(dibenzofuran-2-yl)carbazol-9-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene-15,17-dicarbonitrile has a molecular weight of 963.87 g/mol, XLogP of 15.00, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[3,6-di(dibenzofuran-2-yl)carbazol-9-yl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene-15,17-dicarbonitrile is sourced from PubChem (CID 162774115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).