4-[9-(2-phenylcyclohexa-1,3-dien-5-yn-1-yl)carbazol-4-yl]-9-(2-phenylphenyl)carbazole

C48H30N2 — CID 170093407

IUPAC4-[9-(2-phenylcyclohexa-1,3-dien-5-yn-1-yl)carbazol-4-yl]-9-(2-phenylphenyl)carbazole
SMILESc1ccc(-c2ccccc2)c(-n2c3ccccc3c3c(-c4cccc5c4c4ccccc4n5-c4ccccc4-c4ccccc4)cccc32)c#1
InChIInChI=1S/C48H30N2/c1-3-17-33(18-4-1)35-21-7-11-27-41(35)49-43-29-13-9-23-39(43)47-37(25-15-31-45(47)49)38-26-16-32-46-48(38)40-24-10-14-30-44(40)50(46)42-28-12-8-22-36(42)34-19-5-2-6-20-34/h1-11,13-27,29-32H
InChIKeyGYQJKTVGSIKDDU-UHFFFAOYSA-N
MW634.78 g/mol
LogP12.48
Rot. Bonds5

About 4-[9-(2-phenylcyclohexa-1,3-dien-5-yn-1-yl)carbazol-4-yl]-9-(2-phenylphenyl)carbazole

4-[9-(2-phenylcyclohexa-1,3-dien-5-yn-1-yl)carbazol-4-yl]-9-(2-phenylphenyl)carbazole (PubChem CID 170093407) has the molecular formula C48H30N2 and a molecular weight of 634.78 g/mol. Its IUPAC name is 4-[9-(2-phenylcyclohexa-1,3-dien-5-yn-1-yl)carbazol-4-yl]-9-(2-phenylphenyl)carbazole.

Molecular Properties

Compound Name4-[9-(2-phenylcyclohexa-1,3-dien-5-yn-1-yl)carbazol-4-yl]-9-(2-phenylphenyl)carbazole
PubChem CID170093407
Molecular FormulaC48H30N2
Molecular Weight634.78 g/mol
Exact Mass634.24
IUPAC Name4-[9-(2-phenylcyclohexa-1,3-dien-5-yn-1-yl)carbazol-4-yl]-9-(2-phenylphenyl)carbazole
SMILESc1ccc(-c2ccccc2)c(-n2c3ccccc3c3c(-c4cccc5c4c4ccccc4n5-c4ccccc4-c4ccccc4)cccc32)c#1
InChIInChI=1S/C48H30N2/c1-3-17-33(18-4-1)35-21-7-11-27-41(35)49-43-29-13-9-23-39(43)47-37(25-15-31-45(47)49)38-26-16-32-46-48(38)40-24-10-14-30-44(40)50(46)42-28-12-8-22-36(42)34-19-5-2-6-20-34/h1-11,13-27,29-32H
InChIKeyGYQJKTVGSIKDDU-UHFFFAOYSA-N
XLogP12.48
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[9-(2-phenylcyclohexa-1,3-dien-5-yn-1-yl)carbazol-3-yl]-9-(2-phenylphenyl)carbazole
CID 167246536
4-phenyl-9-[2-[4-(9-phenylcarbazol-4-yl)phenyl]phenyl]carbazole
CID 166037163
9-(2-phenylphenyl)-4-[9-(3-phenylphenyl)carbazol-4-yl]carbazole
CID 138474938
4-[9-(2-cyclopenta-1,3,4-trien-1-ylphenyl)carbazol-4-yl]-9-(2-phenylphenyl)carbazole
CID 155588416
4-(4-chlorophenyl)-9-[2-(4-phenylphenyl)phenyl]carbazole
CID 167454723
9,14-bis[2-(4-phenylphenyl)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-nonaene;ethane
CID 177063693
9-[2-(5,9-diphenylcarbazol-2-yl)phenyl]-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-nonaene
CID 176824343
5-[9-[2-(2-carbazol-9-ylphenyl)phenyl]carbazol-4-yl]-3,9-diphenylcarbazole
CID 171596813
4-[9-(3-cyclohexa-1,3-dien-5-yn-1-ylphenyl)carbazol-4-yl]-9-(3-phenylphenyl)carbazole
CID 139333795
4-(5-bromo-2-nitrophenyl)-9-(2-phenylphenyl)carbazole
CID 178110484
4-(3-phenylphenyl)-9-[9-(2-phenylphenyl)carbazol-2-yl]carbazole
CID 171458634
4-phenyl-9-[2-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 167032359

Frequently Asked Questions

What is the IUPAC name of 4-[9-(2-phenylcyclohexa-1,3-dien-5-yn-1-yl)carbazol-4-yl]-9-(2-phenylphenyl)carbazole?
The IUPAC name of 4-[9-(2-phenylcyclohexa-1,3-dien-5-yn-1-yl)carbazol-4-yl]-9-(2-phenylphenyl)carbazole (CID 170093407) is 4-[9-(2-phenylcyclohexa-1,3-dien-5-yn-1-yl)carbazol-4-yl]-9-(2-phenylphenyl)carbazole.
What is the SMILES notation for 4-[9-(2-phenylcyclohexa-1,3-dien-5-yn-1-yl)carbazol-4-yl]-9-(2-phenylphenyl)carbazole?
The canonical SMILES for 4-[9-(2-phenylcyclohexa-1,3-dien-5-yn-1-yl)carbazol-4-yl]-9-(2-phenylphenyl)carbazole is c1ccc(-c2ccccc2)c(-n2c3ccccc3c3c(-c4cccc5c4c4ccccc4n5-c4ccccc4-c4ccccc4)cccc32)c#1.
What is the InChIKey of 4-[9-(2-phenylcyclohexa-1,3-dien-5-yn-1-yl)carbazol-4-yl]-9-(2-phenylphenyl)carbazole?
The InChIKey is GYQJKTVGSIKDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2/c1-3-17-33(18-4-1)35-21-7-11-27-41(35)49-43-29-13-9-23-39(43)47-37(25-15-31-45(47)49)38-26-16-32-46-48(38)40-24-10-14-30-44(40)50(46)42-28-12-8-22-36(42)34-19-5-2-6-20-34/h1-11,13-27,29-32H.
What are the key properties of 4-[9-(2-phenylcyclohexa-1,3-dien-5-yn-1-yl)carbazol-4-yl]-9-(2-phenylphenyl)carbazole?
4-[9-(2-phenylcyclohexa-1,3-dien-5-yn-1-yl)carbazol-4-yl]-9-(2-phenylphenyl)carbazole has a molecular weight of 634.78 g/mol, XLogP of 12.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(2-phenylcyclohexa-1,3-dien-5-yn-1-yl)carbazol-4-yl]-9-(2-phenylphenyl)carbazole is sourced from PubChem (CID 170093407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).