3-phenyl-9-[2-[2-(6-phenyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,5-dien-3-yn-1-yl]carbazole

C48H32N2 — CID 170274572

IUPAC3-phenyl-9-[2-[2-(6-phenyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,5-dien-3-yn-1-yl]carbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-c2ccccc2-n2c3c(c4cc(-c5ccccc5)ccc42)C=CCC3)c#1
InChIInChI=1S/C48H32N2/c1-3-15-33(16-4-1)35-27-29-47-41(31-35)39-21-9-13-25-45(39)49(47)43-23-11-7-19-37(43)38-20-8-12-24-44(38)50-46-26-14-10-22-40(46)42-32-36(28-30-48(42)50)34-17-5-2-6-18-34/h1-7,9-12,14-19,21-24,26-32H,13,25H2
InChIKeyZMVUFMBCWXKCQK-UHFFFAOYSA-N
MW636.80 g/mol
LogP12.29
Rot. Bonds5

About 3-phenyl-9-[2-[2-(6-phenyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,5-dien-3-yn-1-yl]carbazole

3-phenyl-9-[2-[2-(6-phenyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,5-dien-3-yn-1-yl]carbazole (PubChem CID 170274572) has the molecular formula C48H32N2 and a molecular weight of 636.80 g/mol. Its IUPAC name is 3-phenyl-9-[2-[2-(6-phenyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,5-dien-3-yn-1-yl]carbazole.

Molecular Properties

Compound Name3-phenyl-9-[2-[2-(6-phenyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,5-dien-3-yn-1-yl]carbazole
PubChem CID170274572
Molecular FormulaC48H32N2
Molecular Weight636.80 g/mol
Exact Mass636.26
IUPAC Name3-phenyl-9-[2-[2-(6-phenyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,5-dien-3-yn-1-yl]carbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-c2ccccc2-n2c3c(c4cc(-c5ccccc5)ccc42)C=CCC3)c#1
InChIInChI=1S/C48H32N2/c1-3-15-33(16-4-1)35-27-29-47-41(31-35)39-21-9-13-25-45(39)49(47)43-23-11-7-19-37(43)38-20-8-12-24-44(38)50-46-26-14-10-22-40(46)42-32-36(28-30-48(42)50)34-17-5-2-6-18-34/h1-7,9-12,14-19,21-24,26-32H,13,25H2
InChIKeyZMVUFMBCWXKCQK-UHFFFAOYSA-N
XLogP12.29
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-[2-[2-[3-[2-[(Z)-but-1-en-3-ynyl]-3-methylindol-1-yl]carbazol-9-yl]cyclohexa-1,3-dien-5-yn-1-yl]phenyl]-5-phenyl-8,9-dihydroindolo[2,3-b]carbazole
CID 156574226
2-[9-(9,10-didehydro-6H-benzo[c]chromen-1-yl)-7,8-dihydrocarbazol-3-yl]-9-(3-phenylphenyl)carbazole
CID 170249532
3-[9-(9,10-didehydro-6H-benzo[c]chromen-1-yl)-7,8-dihydrocarbazol-3-yl]-9-triphenylen-2-ylcarbazole
CID 170245611
3,9-diphenyl-6-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole
CID 144650120
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8,9-dihydroindolo[2,3-b]carbazole
CID 170136413
2-[9-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole
CID 163936410
3-[9-(2-phenylcyclohexa-1,3-dien-5-yn-1-yl)carbazol-3-yl]-9-(2-phenylphenyl)carbazole
CID 167246536
9-[4-[4-[3-[2-(1,2-dihydrocarbazol-9-yl)-4-phenylphenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
CID 154971962
3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole
CID 67950571
2-phenyl-5-[4-(2-phenyl-7-pyridin-4-yl-8,9-dihydroindolo[2,3-b]carbazol-5-yl)phenyl]-7-pyridin-4-ylindolo[2,3-b]carbazole
CID 170205076
3-[9-(2-phenylphenyl)carbazol-3-yl]-9-[2-[4-[4-[3-[3-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590713
9-[18-[3-(8-phenyldibenzofuran-2-yl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-8-yl]-1,2-dihydrocarbazole
CID 67953551

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-9-[2-[2-(6-phenyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,5-dien-3-yn-1-yl]carbazole?
The IUPAC name of 3-phenyl-9-[2-[2-(6-phenyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,5-dien-3-yn-1-yl]carbazole (CID 170274572) is 3-phenyl-9-[2-[2-(6-phenyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,5-dien-3-yn-1-yl]carbazole.
What is the SMILES notation for 3-phenyl-9-[2-[2-(6-phenyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,5-dien-3-yn-1-yl]carbazole?
The canonical SMILES for 3-phenyl-9-[2-[2-(6-phenyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,5-dien-3-yn-1-yl]carbazole is c1ccc(-n2c3ccccc3c3cc(-c4ccccc4)ccc32)c(-c2ccccc2-n2c3c(c4cc(-c5ccccc5)ccc42)C=CCC3)c#1.
What is the InChIKey of 3-phenyl-9-[2-[2-(6-phenyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,5-dien-3-yn-1-yl]carbazole?
The InChIKey is ZMVUFMBCWXKCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2/c1-3-15-33(16-4-1)35-27-29-47-41(31-35)39-21-9-13-25-45(39)49(47)43-23-11-7-19-37(43)38-20-8-12-24-44(38)50-46-26-14-10-22-40(46)42-32-36(28-30-48(42)50)34-17-5-2-6-18-34/h1-7,9-12,14-19,21-24,26-32H,13,25H2.
What are the key properties of 3-phenyl-9-[2-[2-(6-phenyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,5-dien-3-yn-1-yl]carbazole?
3-phenyl-9-[2-[2-(6-phenyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,5-dien-3-yn-1-yl]carbazole has a molecular weight of 636.80 g/mol, XLogP of 12.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-9-[2-[2-(6-phenyl-1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,5-dien-3-yn-1-yl]carbazole is sourced from PubChem (CID 170274572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).