5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile

C60H41N5O — CID 146562394

IUPAC5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
SMILESCC(C)(C)c1ccc(-c2c(-n3c4ccccc4c4ccccc43)c(C#N)c(-n3c4ccccc4c4ccc5oc6c(c5c43)C=CCC6)c(C#N)c2-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C60H41N5O/c1-60(2,3)37-30-28-36(29-31-37)54-58(63-47-22-10-4-16-38(47)39-17-5-11-23-48(39)63)45(34-61)56(46(35-62)59(54)64-49-24-12-6-18-40(49)41-19-7-13-25-50(41)64)65-51-26-14-8-20-42(51)43-32-33-53-55(57(43)65)44-21-9-15-27-52(44)66-53/h4-14,16-26,28-33H,15,27H2,1-3H3
InChIKeyPHTHRSJARRVHQX-UHFFFAOYSA-N
MW848.02 g/mol
LogP15.39
Rot. Bonds4

About 5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile

5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile (PubChem CID 146562394) has the molecular formula C60H41N5O and a molecular weight of 848.02 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
PubChem CID146562394
Molecular FormulaC60H41N5O
Molecular Weight848.02 g/mol
Exact Mass847.33
IUPAC Name5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
SMILESCC(C)(C)c1ccc(-c2c(-n3c4ccccc4c4ccccc43)c(C#N)c(-n3c4ccccc4c4ccc5oc6c(c5c43)C=CCC6)c(C#N)c2-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C60H41N5O/c1-60(2,3)37-30-28-36(29-31-37)54-58(63-47-22-10-4-16-38(47)39-17-5-11-23-48(39)63)45(34-61)56(46(35-62)59(54)64-49-24-12-6-18-40(49)41-19-7-13-25-50(41)64)65-51-26-14-8-20-42(51)43-32-33-53-55(57(43)65)44-21-9-15-27-52(44)66-53/h4-14,16-26,28-33H,15,27H2,1-3H3
InChIKeyPHTHRSJARRVHQX-UHFFFAOYSA-N
XLogP15.39
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.02
LogP ≤ 515.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 146562377
4,6-di(carbazol-9-yl)-5-(4-methylphenyl)-2-(23-oxa-12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3(8),4,9,14,16(24),17,19,21-decaen-12-yl)benzene-1,3-dicarbonitrile
CID 146562018
2-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-(10-phenylbenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 163939483
3,5-bis(3-tert-butylcarbazol-9-yl)-2,4-di(carbazol-9-yl)-6-(1,2-dihydrocarbazol-9-yl)benzonitrile
CID 163657279
2-benzo[a]carbazol-11-yl-4-carbazol-9-yl-5-dibenzofuran-2-yl-6-(3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 146562431
2-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-4,6-di(carbazol-9-yl)-5-(8,9-dihydrodibenzofuran-2-yl)benzene-1,3-dicarbonitrile
CID 146562147
2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-dibenzofuran-2-ylbenzene-1,3-dicarbonitrile
CID 146562148
2-[3-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 145306684
2,4,5-tris([1]benzofuro[3,2-a]carbazol-12-yl)-6-phenylbenzene-1,3-dicarbonitrile
CID 167208960
4,6-di(carbazol-9-yl)-5-dibenzofuran-2-yl-2-(3,6-dimethylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 146562137
2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile
CID 137369191
3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 155797997

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile (CID 146562394) is 5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile is CC(C)(C)c1ccc(-c2c(-n3c4ccccc4c4ccccc43)c(C#N)c(-n3c4ccccc4c4ccc5oc6c(c5c43)C=CCC6)c(C#N)c2-n2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile?
The InChIKey is PHTHRSJARRVHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41N5O/c1-60(2,3)37-30-28-36(29-31-37)54-58(63-47-22-10-4-16-38(47)39-17-5-11-23-48(39)63)45(34-61)56(46(35-62)59(54)64-49-24-12-6-18-40(49)41-19-7-13-25-50(41)64)65-51-26-14-8-20-42(51)43-32-33-53-55(57(43)65)44-21-9-15-27-52(44)66-53/h4-14,16-26,28-33H,15,27H2,1-3H3.
What are the key properties of 5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile?
5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile has a molecular weight of 848.02 g/mol, XLogP of 15.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(3,4-dihydro-[1]benzofuro[3,2-a]carbazol-12-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 146562394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).