3,6-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,2-dicarbonitrile

C80H44N6O2 — CID 121324538

IUPAC3,6-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,2-dicarbonitrile
SMILESN#Cc1c(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3c4oc5ccccc5c4ccc32)ccc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3c4oc5ccccc5c4ccc32)c1C#N
InChIInChI=1S/C80H44N6O2/c81-45-63-64(46-82)72(86-70-36-30-50(44-62(70)78-74(86)38-32-58-56-22-10-14-26-76(56)88-80(58)78)48-28-34-68-60(42-48)54-20-8-12-24-66(54)84(68)52-17-5-2-6-18-52)40-39-71(63)85-69-35-29-49(43-61(69)77-73(85)37-31-57-55-21-9-13-25-75(55)87-79(57)77)47-27-33-67-59(41-47)53-19-7-11-23-65(53)83(67)51-15-3-1-4-16-51/h1-44H
InChIKeyLPKIYWUDUJYQLX-UHFFFAOYSA-N
MW1121.27 g/mol
LogP20.95
Rot. Bonds6

About 3,6-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,2-dicarbonitrile

3,6-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,2-dicarbonitrile (PubChem CID 121324538) has the molecular formula C80H44N6O2 and a molecular weight of 1121.27 g/mol. Its IUPAC name is 3,6-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,6-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,2-dicarbonitrile
PubChem CID121324538
Molecular FormulaC80H44N6O2
Molecular Weight1121.27 g/mol
Exact Mass1120.35
IUPAC Name3,6-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,2-dicarbonitrile
SMILESN#Cc1c(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3c4oc5ccccc5c4ccc32)ccc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3c4oc5ccccc5c4ccc32)c1C#N
InChIInChI=1S/C80H44N6O2/c81-45-63-64(46-82)72(86-70-36-30-50(44-62(70)78-74(86)38-32-58-56-22-10-14-26-76(56)88-80(58)78)48-28-34-68-60(42-48)54-20-8-12-24-66(54)84(68)52-17-5-2-6-18-52)40-39-71(63)85-69-35-29-49(43-61(69)77-73(85)37-31-57-55-21-9-13-25-75(55)87-79(57)77)47-27-33-67-59(41-47)53-19-7-11-23-65(53)83(67)51-15-3-1-4-16-51/h1-44H
InChIKeyLPKIYWUDUJYQLX-UHFFFAOYSA-N
XLogP20.95
TPSA93.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.27
LogP ≤ 520.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3,6-bis(2-dibenzofuran-3-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile
CID 121324543
4-isocyano-2,5-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile
CID 153461832
2-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-5-phenyl-[1]benzofuro[3,2-c]carbazole
CID 134223669
5-naphthalen-1-yl-2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazole
CID 121343366
9-[4-methyl-2-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)phenyl]carbazole-3-carbonitrile
CID 146594001
2,4-bis(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 121328770
5-[4-[4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole
CID 167193138
9-[3-cyano-2-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)phenyl]carbazole-3-carbonitrile
CID 126577577
5-phenyl-2-(5-phenyl-[1]benzofuro[2,3-g]carbazol-3-yl)-[1]benzofuro[3,2-c]carbazole
CID 140840864
5-phenyl-2-(3-phenylphenyl)-[1]benzofuro[3,2-c]carbazole
CID 121343859
15,19-diphenyl-4-oxa-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene
CID 126679130
3-carbazol-9-yl-5-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile
CID 121324616

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,2-dicarbonitrile?
The IUPAC name of 3,6-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,2-dicarbonitrile (CID 121324538) is 3,6-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,6-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3,6-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,2-dicarbonitrile is N#Cc1c(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3c4oc5ccccc5c4ccc32)ccc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3c4oc5ccccc5c4ccc32)c1C#N.
What is the InChIKey of 3,6-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,2-dicarbonitrile?
The InChIKey is LPKIYWUDUJYQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H44N6O2/c81-45-63-64(46-82)72(86-70-36-30-50(44-62(70)78-74(86)38-32-58-56-22-10-14-26-76(56)88-80(58)78)48-28-34-68-60(42-48)54-20-8-12-24-66(54)84(68)52-17-5-2-6-18-52)40-39-71(63)85-69-35-29-49(43-61(69)77-73(85)37-31-57-55-21-9-13-25-75(55)87-79(57)77)47-27-33-67-59(41-47)53-19-7-11-23-65(53)83(67)51-15-3-1-4-16-51/h1-44H.
What are the key properties of 3,6-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,2-dicarbonitrile?
3,6-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,2-dicarbonitrile has a molecular weight of 1121.27 g/mol, XLogP of 20.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 121324538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).