4-[4-[3-(7-cyclohexa-2,4-dien-1-ylbenzo[c]carbazol-3-yl)carbazol-9-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile

C47H33N3 — CID 163441120

IUPAC4-[4-[3-(7-cyclohexa-2,4-dien-1-ylbenzo[c]carbazol-3-yl)carbazol-9-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC=C(c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(ccc7c6c6ccccc6n7C6C=CC=CC6)c5)ccc43)cc2)CC1
InChIInChI=1S/C47H33N3/c48-30-31-14-16-32(17-15-31)33-18-23-38(24-19-33)49-43-12-6-4-10-40(43)42-29-35(21-26-45(42)49)34-20-25-39-36(28-34)22-27-46-47(39)41-11-5-7-13-44(41)50(46)37-8-2-1-3-9-37/h1-8,10-14,16,18-29,37H,9,15,17H2
InChIKeyAYQQBKJFIKMUQW-UHFFFAOYSA-N
MW639.80 g/mol
LogP12.40
Rot. Bonds4

About 4-[4-[3-(7-cyclohexa-2,4-dien-1-ylbenzo[c]carbazol-3-yl)carbazol-9-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile

4-[4-[3-(7-cyclohexa-2,4-dien-1-ylbenzo[c]carbazol-3-yl)carbazol-9-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 163441120) has the molecular formula C47H33N3 and a molecular weight of 639.80 g/mol. Its IUPAC name is 4-[4-[3-(7-cyclohexa-2,4-dien-1-ylbenzo[c]carbazol-3-yl)carbazol-9-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name4-[4-[3-(7-cyclohexa-2,4-dien-1-ylbenzo[c]carbazol-3-yl)carbazol-9-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile
PubChem CID163441120
Molecular FormulaC47H33N3
Molecular Weight639.80 g/mol
Exact Mass639.27
IUPAC Name4-[4-[3-(7-cyclohexa-2,4-dien-1-ylbenzo[c]carbazol-3-yl)carbazol-9-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC=C(c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(ccc7c6c6ccccc6n7C6C=CC=CC6)c5)ccc43)cc2)CC1
InChIInChI=1S/C47H33N3/c48-30-31-14-16-32(17-15-31)33-18-23-38(24-19-33)49-43-12-6-4-10-40(43)42-29-35(21-26-45(42)49)34-20-25-39-36(28-34)22-27-46-47(39)41-11-5-7-13-44(41)50(46)37-8-2-1-3-9-37/h1-8,10-14,16,18-29,37H,9,15,17H2
InChIKeyAYQQBKJFIKMUQW-UHFFFAOYSA-N
XLogP12.40
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.80
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[4-[3-(7-cyclohexa-2,4-dien-1-ylbenzo[c]carbazol-3-yl)carbazol-9-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile with MolForge

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Related Compounds

3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-phenylcarbazole
CID 142322093
3-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118686609
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole
CID 88529559
4-(14-cyclohexa-2,4-dien-1-yl-9-phenyl-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)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile
CID 175623060
9-cyclohexa-2,4-dien-1-yl-3-phenylcarbazole
CID 129111739
9-cyclohexa-2,4-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 134416567
3-butyl-9-cyclohexa-2,4-dien-1-yl-6-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]carbazole
CID 163846017
4-chloro-9-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-14-(9-phenylcarbazol-3-yl)-1,3,5,6,8,10,11,13,15-nonazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene
CID 172603873
9-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)carbazole
CID 163416606
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)-9-(3-dibenzothiophen-4-ylnaphthalen-1-yl)carbazole
CID 118534102
4-carbazol-9-yl-2-[5-(3-phenylcarbazol-9-yl)cyclohexa-1,3-dien-1-yl]benzonitrile
CID 163746431
3-phenyl-6-(9-phenylcarbazol-2-yl)-9-(5-phenylcyclohexa-2,4-dien-1-yl)carbazole
CID 145212544

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(7-cyclohexa-2,4-dien-1-ylbenzo[c]carbazol-3-yl)carbazol-9-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 4-[4-[3-(7-cyclohexa-2,4-dien-1-ylbenzo[c]carbazol-3-yl)carbazol-9-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile (CID 163441120) is 4-[4-[3-(7-cyclohexa-2,4-dien-1-ylbenzo[c]carbazol-3-yl)carbazol-9-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 4-[4-[3-(7-cyclohexa-2,4-dien-1-ylbenzo[c]carbazol-3-yl)carbazol-9-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 4-[4-[3-(7-cyclohexa-2,4-dien-1-ylbenzo[c]carbazol-3-yl)carbazol-9-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile is N#CC1=CC=C(c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(ccc7c6c6ccccc6n7C6C=CC=CC6)c5)ccc43)cc2)CC1.
What is the InChIKey of 4-[4-[3-(7-cyclohexa-2,4-dien-1-ylbenzo[c]carbazol-3-yl)carbazol-9-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is AYQQBKJFIKMUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N3/c48-30-31-14-16-32(17-15-31)33-18-23-38(24-19-33)49-43-12-6-4-10-40(43)42-29-35(21-26-45(42)49)34-20-25-39-36(28-34)22-27-46-47(39)41-11-5-7-13-44(41)50(46)37-8-2-1-3-9-37/h1-8,10-14,16,18-29,37H,9,15,17H2.
What are the key properties of 4-[4-[3-(7-cyclohexa-2,4-dien-1-ylbenzo[c]carbazol-3-yl)carbazol-9-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile?
4-[4-[3-(7-cyclohexa-2,4-dien-1-ylbenzo[c]carbazol-3-yl)carbazol-9-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 639.80 g/mol, XLogP of 12.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(7-cyclohexa-2,4-dien-1-ylbenzo[c]carbazol-3-yl)carbazol-9-yl]phenyl]cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 163441120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).