6-[10-([1,4]benzodioxino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]-9-phenylcarbazole-2-carbonitrile

C47H26N4O2 — CID 135215030

IUPAC6-[10-([1,4]benzodioxino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]-9-phenylcarbazole-2-carbonitrile
SMILESN#Cc1ccc2c3cc(-c4c5ccccc5c(-c5ccc6c(c5)Oc5nc7ccccc7nc5O6)c5ccccc45)ccc3n(-c3ccccc3)c2c1
InChIInChI=1S/C47H26N4O2/c48-27-28-18-21-32-37-25-29(19-22-40(37)51(41(32)24-28)31-10-2-1-3-11-31)44-33-12-4-6-14-35(33)45(36-15-7-5-13-34(36)44)30-20-23-42-43(26-30)53-47-46(52-42)49-38-16-8-9-17-39(38)50-47/h1-26H
InChIKeyPTIBOZUOTUDANX-UHFFFAOYSA-N
MW678.75 g/mol
LogP12.14
Rot. Bonds3

About 6-[10-([1,4]benzodioxino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]-9-phenylcarbazole-2-carbonitrile

6-[10-([1,4]benzodioxino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]-9-phenylcarbazole-2-carbonitrile (PubChem CID 135215030) has the molecular formula C47H26N4O2 and a molecular weight of 678.75 g/mol. Its IUPAC name is 6-[10-([1,4]benzodioxino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]-9-phenylcarbazole-2-carbonitrile.

Molecular Properties

Compound Name6-[10-([1,4]benzodioxino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]-9-phenylcarbazole-2-carbonitrile
PubChem CID135215030
Molecular FormulaC47H26N4O2
Molecular Weight678.75 g/mol
Exact Mass678.21
IUPAC Name6-[10-([1,4]benzodioxino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]-9-phenylcarbazole-2-carbonitrile
SMILESN#Cc1ccc2c3cc(-c4c5ccccc5c(-c5ccc6c(c5)Oc5nc7ccccc7nc5O6)c5ccccc45)ccc3n(-c3ccccc3)c2c1
InChIInChI=1S/C47H26N4O2/c48-27-28-18-21-32-37-25-29(19-22-40(37)51(41(32)24-28)31-10-2-1-3-11-31)44-33-12-4-6-14-35(33)45(36-15-7-5-13-34(36)44)30-20-23-42-43(26-30)53-47-46(52-42)49-38-16-8-9-17-39(38)50-47/h1-26H
InChIKeyPTIBOZUOTUDANX-UHFFFAOYSA-N
XLogP12.14
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.75
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-carbazol-9-ylphenyl)-9-phenylcarbazole-2-carbonitrile
CID 126690271
6-(4-benzo[c]acridin-5-ylphenyl)-9-phenylcarbazole-2-carbonitrile
CID 134169171
4-[10-[3-[10-(4-cyanophenyl)anthracen-9-yl]-[1,4]benzodioxino[2,3-b]quinoxalin-2-yl]anthracen-9-yl]benzonitrile
CID 135215074
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole-3-carbonitrile
CID 159170044
2-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122418130
6-methyl-9-phenylcarbazole-2-carbonitrile
CID 129176191
9-[2-[2-(9-phenylcarbazol-3-yl)phenyl]phenyl]carbazole-2-carbonitrile
CID 167403949
9-phenyl-6-[10-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)anthracen-9-yl]carbazole-3-carbonitrile
CID 122502970
6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole-2-carbonitrile
CID 126551243
4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)carbazol-9-yl]benzonitrile
CID 146617362
6-amino-9-phenylcarbazole-2-carbonitrile
CID 147955073
4-[4-[2-[9-(4-cyanophenyl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 153301946

Frequently Asked Questions

What is the IUPAC name of 6-[10-([1,4]benzodioxino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]-9-phenylcarbazole-2-carbonitrile?
The IUPAC name of 6-[10-([1,4]benzodioxino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]-9-phenylcarbazole-2-carbonitrile (CID 135215030) is 6-[10-([1,4]benzodioxino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]-9-phenylcarbazole-2-carbonitrile.
What is the SMILES notation for 6-[10-([1,4]benzodioxino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]-9-phenylcarbazole-2-carbonitrile?
The canonical SMILES for 6-[10-([1,4]benzodioxino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]-9-phenylcarbazole-2-carbonitrile is N#Cc1ccc2c3cc(-c4c5ccccc5c(-c5ccc6c(c5)Oc5nc7ccccc7nc5O6)c5ccccc45)ccc3n(-c3ccccc3)c2c1.
What is the InChIKey of 6-[10-([1,4]benzodioxino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]-9-phenylcarbazole-2-carbonitrile?
The InChIKey is PTIBOZUOTUDANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H26N4O2/c48-27-28-18-21-32-37-25-29(19-22-40(37)51(41(32)24-28)31-10-2-1-3-11-31)44-33-12-4-6-14-35(33)45(36-15-7-5-13-34(36)44)30-20-23-42-43(26-30)53-47-46(52-42)49-38-16-8-9-17-39(38)50-47/h1-26H.
What are the key properties of 6-[10-([1,4]benzodioxino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]-9-phenylcarbazole-2-carbonitrile?
6-[10-([1,4]benzodioxino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]-9-phenylcarbazole-2-carbonitrile has a molecular weight of 678.75 g/mol, XLogP of 12.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[10-([1,4]benzodioxino[3,2-b]quinoxalin-3-yl)anthracen-9-yl]-9-phenylcarbazole-2-carbonitrile is sourced from PubChem (CID 135215030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).