4-[2-methyl-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-5,7-dicarbonitrile

C47H30N6 — CID 163841330

IUPAC4-[2-methyl-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-5,7-dicarbonitrile
SMILESCc1cc(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)ccc1C1N=C(c2ccccc2)Nc2cc(C#N)cc(C#N)c21
InChIInChI=1S/C47H30N6/c1-29-24-34(20-21-35(29)45-43-32(28-49)25-30(27-48)26-39(43)50-47(51-45)31-12-4-2-5-13-31)52-41-19-11-9-17-38(41)44-42(52)23-22-37-36-16-8-10-18-40(36)53(46(37)44)33-14-6-3-7-15-33/h2-26,45H,1H3,(H,50,51)
InChIKeyOMGJKKJUYYUJMF-UHFFFAOYSA-N
MW678.80 g/mol
LogP10.89
Rot. Bonds4

About 4-[2-methyl-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-5,7-dicarbonitrile

4-[2-methyl-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-5,7-dicarbonitrile (PubChem CID 163841330) has the molecular formula C47H30N6 and a molecular weight of 678.80 g/mol. Its IUPAC name is 4-[2-methyl-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-5,7-dicarbonitrile.

Molecular Properties

Compound Name4-[2-methyl-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-5,7-dicarbonitrile
PubChem CID163841330
Molecular FormulaC47H30N6
Molecular Weight678.80 g/mol
Exact Mass678.25
IUPAC Name4-[2-methyl-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-5,7-dicarbonitrile
SMILESCc1cc(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)ccc1C1N=C(c2ccccc2)Nc2cc(C#N)cc(C#N)c21
InChIInChI=1S/C47H30N6/c1-29-24-34(20-21-35(29)45-43-32(28-49)25-30(27-48)26-39(43)50-47(51-45)31-12-4-2-5-13-31)52-41-19-11-9-17-38(41)44-42(52)23-22-37-36-16-8-10-18-40(36)53(46(37)44)33-14-6-3-7-15-33/h2-26,45H,1H3,(H,50,51)
InChIKeyOMGJKKJUYYUJMF-UHFFFAOYSA-N
XLogP10.89
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.80
LogP ≤ 510.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-5,7-dicarbonitrile
CID 163564142
4-[2-cyano-4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile
CID 163507053
9-phenyl-6-(5-phenylindolo[3,2-c]carbazol-12-yl)carbazole-3-carbonitrile
CID 134597965
2-[4-(9-carbazol-9-yl-5-phenylindolo[3,2-c]carbazol-12-yl)-2-phenylphenyl]benzene-1,3-dicarbonitrile
CID 147481564
5,12-diphenyl-9-(5-phenylindolo[3,2-c]carbazol-12-yl)indolo[2,3-g]carbazole-3-carbonitrile
CID 134598027
5,12-diphenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)indolo[3,2-c]carbazole-11-carbonitrile
CID 134598060
9-[3-[3-(20-phenyl-6,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 139574439
5-phenyl-12-(9-phenylcarbazol-2-yl)indolo[3,2-c]carbazole-10-carbonitrile
CID 134597896
4-[4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile
CID 118543647
5-phenyl-12-[4-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]indolo[3,2-c]carbazole
CID 162363414
3-[2,3,5,6-tetra(carbazol-9-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile
CID 167107914
12-phenyl-5-(9-phenylcarbazol-2-yl)indolo[3,2-c]carbazole-8-carbonitrile
CID 134597839

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-5,7-dicarbonitrile?
The IUPAC name of 4-[2-methyl-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-5,7-dicarbonitrile (CID 163841330) is 4-[2-methyl-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-5,7-dicarbonitrile.
What is the SMILES notation for 4-[2-methyl-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-5,7-dicarbonitrile?
The canonical SMILES for 4-[2-methyl-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-5,7-dicarbonitrile is Cc1cc(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)ccc1C1N=C(c2ccccc2)Nc2cc(C#N)cc(C#N)c21.
What is the InChIKey of 4-[2-methyl-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-5,7-dicarbonitrile?
The InChIKey is OMGJKKJUYYUJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N6/c1-29-24-34(20-21-35(29)45-43-32(28-49)25-30(27-48)26-39(43)50-47(51-45)31-12-4-2-5-13-31)52-41-19-11-9-17-38(41)44-42(52)23-22-37-36-16-8-10-18-40(36)53(46(37)44)33-14-6-3-7-15-33/h2-26,45H,1H3,(H,50,51).
What are the key properties of 4-[2-methyl-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-5,7-dicarbonitrile?
4-[2-methyl-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-5,7-dicarbonitrile has a molecular weight of 678.80 g/mol, XLogP of 10.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-5,7-dicarbonitrile is sourced from PubChem (CID 163841330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).