4,5-bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-2-isocyano-3,6-diphenylbenzonitrile

C60H30N4O4 — CID 164707245

IUPAC4,5-bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-2-isocyano-3,6-diphenylbenzonitrile
SMILES[C-]#[N+]c1c(C#N)c(-c2ccccc2)c(-c2ccc3c(c2)c(=O)c2cccc4c(=O)c5ccccc5n3c42)c(-c2ccc3c(c2)c(=O)c2cccc4c(=O)c5ccccc5n3c42)c1-c1ccccc1
InChIInChI=1S/C60H30N4O4/c1-62-54-45(32-61)50(33-14-4-2-5-15-33)51(35-26-28-48-43(30-35)59(67)41-22-12-20-39-55(41)63(48)46-24-10-8-18-37(46)57(39)65)52(53(54)34-16-6-3-7-17-34)36-27-29-49-44(31-36)60(68)42-23-13-21-40-56(42)64(49)47-25-11-9-19-38(47)58(40)66/h2-31H
InChIKeyXOKRKQCJTFFWHJ-UHFFFAOYSA-N
MW870.92 g/mol
LogP12.52
Rot. Bonds4

About 4,5-bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-2-isocyano-3,6-diphenylbenzonitrile

4,5-bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-2-isocyano-3,6-diphenylbenzonitrile (PubChem CID 164707245) has the molecular formula C60H30N4O4 and a molecular weight of 870.92 g/mol. Its IUPAC name is 4,5-bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-2-isocyano-3,6-diphenylbenzonitrile.

Molecular Properties

Compound Name4,5-bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-2-isocyano-3,6-diphenylbenzonitrile
PubChem CID164707245
Molecular FormulaC60H30N4O4
Molecular Weight870.92 g/mol
Exact Mass870.23
IUPAC Name4,5-bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-2-isocyano-3,6-diphenylbenzonitrile
SMILES[C-]#[N+]c1c(C#N)c(-c2ccccc2)c(-c2ccc3c(c2)c(=O)c2cccc4c(=O)c5ccccc5n3c42)c(-c2ccc3c(c2)c(=O)c2cccc4c(=O)c5ccccc5n3c42)c1-c1ccccc1
InChIInChI=1S/C60H30N4O4/c1-62-54-45(32-61)50(33-14-4-2-5-15-33)51(35-26-28-48-43(30-35)59(67)41-22-12-20-39-55(41)63(48)46-24-10-8-18-37(46)57(39)65)52(53(54)34-16-6-3-7-17-34)36-27-29-49-44(31-36)60(68)42-23-13-21-40-56(42)64(49)47-25-11-9-19-38(47)58(40)66/h2-31H
InChIKeyXOKRKQCJTFFWHJ-UHFFFAOYSA-N
XLogP12.52
TPSA105.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.92
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,5-bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-2-isocyano-3,6-diphenylbenzonitrile with MolForge

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Related Compounds

4-[25-(4-isocyanophenyl)-12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]benzonitrile
CID 163416337
5-[4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)naphthalen-1-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
CID 164707244
4,5-di(carbazol-9-yl)-2-isocyano-3,6-diphenylbenzonitrile
CID 170652188
5-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-1,11-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene-8,14-dione
CID 164707204
2-isocyano-3,6-diphenyl-4,5-bis[4-(N-phenylanilino)phenyl]benzonitrile
CID 140728590
12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-dicarbonitrile
CID 166779752
2,5-bis(7-carbazol-9-ylphenanthren-2-yl)-4-isocyano-3,6-diphenylbenzonitrile
CID 154596862
1,5-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.025,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10,13,15,17(34),18,21(33),22,24,27,29,31-pentadecaene-12,26-dione
CID 168832329
2-fluoro-3-isocyano-4,5,6-triphenylbenzonitrile
CID 140701425
5-isocyano-2,3,4-triphenyl-6-(8-phenylpyrido[4,3-b]indol-5-yl)benzonitrile
CID 140705035
2-[bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]benzene-1,3-dicarbonitrile
CID 164707262
2,5-bis(6-carbazol-9-yl-9,9-dimethylfluoren-3-yl)-4-isocyano-3,6-diphenylbenzonitrile
CID 154596877

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-2-isocyano-3,6-diphenylbenzonitrile?
The IUPAC name of 4,5-bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-2-isocyano-3,6-diphenylbenzonitrile (CID 164707245) is 4,5-bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-2-isocyano-3,6-diphenylbenzonitrile.
What is the SMILES notation for 4,5-bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-2-isocyano-3,6-diphenylbenzonitrile?
The canonical SMILES for 4,5-bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-2-isocyano-3,6-diphenylbenzonitrile is [C-]#[N+]c1c(C#N)c(-c2ccccc2)c(-c2ccc3c(c2)c(=O)c2cccc4c(=O)c5ccccc5n3c42)c(-c2ccc3c(c2)c(=O)c2cccc4c(=O)c5ccccc5n3c42)c1-c1ccccc1.
What is the InChIKey of 4,5-bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-2-isocyano-3,6-diphenylbenzonitrile?
The InChIKey is XOKRKQCJTFFWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H30N4O4/c1-62-54-45(32-61)50(33-14-4-2-5-15-33)51(35-26-28-48-43(30-35)59(67)41-22-12-20-39-55(41)63(48)46-24-10-8-18-37(46)57(39)65)52(53(54)34-16-6-3-7-17-34)36-27-29-49-44(31-36)60(68)42-23-13-21-40-56(42)64(49)47-25-11-9-19-38(47)58(40)66/h2-31H.
What are the key properties of 4,5-bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-2-isocyano-3,6-diphenylbenzonitrile?
4,5-bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-2-isocyano-3,6-diphenylbenzonitrile has a molecular weight of 870.92 g/mol, XLogP of 12.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-2-isocyano-3,6-diphenylbenzonitrile is sourced from PubChem (CID 164707245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).