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

C48H30N2 — CID 139333795

IUPAC4-[9-(3-cyclohexa-1,3-dien-5-yn-1-ylphenyl)carbazol-4-yl]-9-(3-phenylphenyl)carbazole
SMILESc1cccc(-c2cccc(-n3c4ccccc4c4c(-c5cccc6c5c5ccccc5n6-c5cccc(-c6ccccc6)c5)cccc43)c2)c#1
InChIInChI=1S/C48H30N2/c1-3-15-33(16-4-1)35-19-11-21-37(31-35)49-43-27-9-7-23-41(43)47-39(25-13-29-45(47)49)40-26-14-30-46-48(40)42-24-8-10-28-44(42)50(46)38-22-12-20-36(32-38)34-17-5-2-6-18-34/h1-5,7-17,19-32H
InChIKeyMBEXZFCSQWMHGX-UHFFFAOYSA-N
MW634.78 g/mol
LogP12.48
Rot. Bonds5

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

4-[9-(3-cyclohexa-1,3-dien-5-yn-1-ylphenyl)carbazol-4-yl]-9-(3-phenylphenyl)carbazole (PubChem CID 139333795) has the molecular formula C48H30N2 and a molecular weight of 634.78 g/mol. Its IUPAC name is 4-[9-(3-cyclohexa-1,3-dien-5-yn-1-ylphenyl)carbazol-4-yl]-9-(3-phenylphenyl)carbazole.

Molecular Properties

Compound Name4-[9-(3-cyclohexa-1,3-dien-5-yn-1-ylphenyl)carbazol-4-yl]-9-(3-phenylphenyl)carbazole
PubChem CID139333795
Molecular FormulaC48H30N2
Molecular Weight634.78 g/mol
Exact Mass634.24
IUPAC Name4-[9-(3-cyclohexa-1,3-dien-5-yn-1-ylphenyl)carbazol-4-yl]-9-(3-phenylphenyl)carbazole
SMILESc1cccc(-c2cccc(-n3c4ccccc4c4c(-c5cccc6c5c5ccccc5n6-c5cccc(-c6ccccc6)c5)cccc43)c2)c#1
InChIInChI=1S/C48H30N2/c1-3-15-33(16-4-1)35-19-11-21-37(31-35)49-43-27-9-7-23-41(43)47-39(25-13-29-45(47)49)40-26-14-30-46-48(40)42-24-8-10-28-44(42)50(46)38-22-12-20-36(32-38)34-17-5-2-6-18-34/h1-5,7-17,19-32H
InChIKeyMBEXZFCSQWMHGX-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

9-(2-phenylphenyl)-4-[9-(3-phenylphenyl)carbazol-4-yl]carbazole
CID 138474938
9-(3-phenylphenyl)-2-[2-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]carbazole
CID 165386103
9-(3-phenylphenyl)-3-[2-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]carbazole
CID 165386007
4-(9-phenylcarbazol-1-yl)-9-[3-(4-phenylphenyl)phenyl]carbazole
CID 164821252
9-(3-phenylphenyl)-14-[3-(3-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
CID 138747357
4-(3-phenylphenyl)-9-[9-(3-phenylphenyl)carbazol-4-yl]carbazole
CID 171457959
3-[4-[9-(4-carbazol-9-ylphenyl)carbazol-4-yl]carbazol-9-yl]-9-phenylcarbazole;3,9-diphenyl-6-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]carbazole
CID 159143760
4-(9-phenylcarbazol-3-yl)-9-[3-(4-phenylphenyl)phenyl]carbazole
CID 165386055
4-(9-phenylcarbazol-4-yl)-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 155305706
5-phenyl-9-(3-phenylphenyl)-3-[5-phenyl-9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 134369790
hexadeca-2,4,6,8,10,12,14-heptayne;4-(9-phenylcarbazol-4-yl)-9-(3-phenylphenyl)carbazole;4-(9-phenylcarbazol-4-yl)-9-(4-phenylphenyl)carbazole;9-(3-phenylphenyl)-4-[9-(4-phenylphenyl)carbazol-4-yl]carbazole
CID 165037259
9-(3-carbazol-9-ylphenyl)-14-[3-(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
CID 122598820

Frequently Asked Questions

What is the IUPAC name of 4-[9-(3-cyclohexa-1,3-dien-5-yn-1-ylphenyl)carbazol-4-yl]-9-(3-phenylphenyl)carbazole?
The IUPAC name of 4-[9-(3-cyclohexa-1,3-dien-5-yn-1-ylphenyl)carbazol-4-yl]-9-(3-phenylphenyl)carbazole (CID 139333795) is 4-[9-(3-cyclohexa-1,3-dien-5-yn-1-ylphenyl)carbazol-4-yl]-9-(3-phenylphenyl)carbazole.
What is the SMILES notation for 4-[9-(3-cyclohexa-1,3-dien-5-yn-1-ylphenyl)carbazol-4-yl]-9-(3-phenylphenyl)carbazole?
The canonical SMILES for 4-[9-(3-cyclohexa-1,3-dien-5-yn-1-ylphenyl)carbazol-4-yl]-9-(3-phenylphenyl)carbazole is c1cccc(-c2cccc(-n3c4ccccc4c4c(-c5cccc6c5c5ccccc5n6-c5cccc(-c6ccccc6)c5)cccc43)c2)c#1.
What is the InChIKey of 4-[9-(3-cyclohexa-1,3-dien-5-yn-1-ylphenyl)carbazol-4-yl]-9-(3-phenylphenyl)carbazole?
The InChIKey is MBEXZFCSQWMHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2/c1-3-15-33(16-4-1)35-19-11-21-37(31-35)49-43-27-9-7-23-41(43)47-39(25-13-29-45(47)49)40-26-14-30-46-48(40)42-24-8-10-28-44(42)50(46)38-22-12-20-36(32-38)34-17-5-2-6-18-34/h1-5,7-17,19-32H.
What are the key properties of 4-[9-(3-cyclohexa-1,3-dien-5-yn-1-ylphenyl)carbazol-4-yl]-9-(3-phenylphenyl)carbazole?
4-[9-(3-cyclohexa-1,3-dien-5-yn-1-ylphenyl)carbazol-4-yl]-9-(3-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-(3-cyclohexa-1,3-dien-5-yn-1-ylphenyl)carbazol-4-yl]-9-(3-phenylphenyl)carbazole is sourced from PubChem (CID 139333795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).