3-[9-[4-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]pyrimidin-2-yl]-1,2-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)carbazole

C58H42N4 — CID 134438397

IUPAC3-[9-[4-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]pyrimidin-2-yl]-1,2-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)carbazole
SMILESC1=CC(c2ccc(-c3cccc(-c4ccnc(-n5c6c(c7ccccc75)C=C(c5ccc7c(c5)c5ccccc5n7-c5ccc(-c7ccccc7)cc5)CC6)n4)c3)cc2)=CCC1
InChIInChI=1S/C58H42N4/c1-3-12-39(13-4-1)41-22-24-43(25-23-41)44-16-11-17-47(36-44)53-34-35-59-58(60-53)62-55-21-10-8-19-50(55)52-38-46(29-33-57(52)62)45-28-32-56-51(37-45)49-18-7-9-20-54(49)61(56)48-30-26-42(27-31-48)40-14-5-2-6-15-40/h2-3,5-28,30-32,34-38H,1,4,29,33H2
InChIKeyQUMGNBXNZSQDDY-UHFFFAOYSA-N
MW795.00 g/mol
LogP14.74
Rot. Bonds7

About 3-[9-[4-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]pyrimidin-2-yl]-1,2-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)carbazole

3-[9-[4-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]pyrimidin-2-yl]-1,2-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)carbazole (PubChem CID 134438397) has the molecular formula C58H42N4 and a molecular weight of 795.00 g/mol. Its IUPAC name is 3-[9-[4-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]pyrimidin-2-yl]-1,2-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)carbazole.

Molecular Properties

Compound Name3-[9-[4-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]pyrimidin-2-yl]-1,2-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)carbazole
PubChem CID134438397
Molecular FormulaC58H42N4
Molecular Weight795.00 g/mol
Exact Mass794.34
IUPAC Name3-[9-[4-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]pyrimidin-2-yl]-1,2-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)carbazole
SMILESC1=CC(c2ccc(-c3cccc(-c4ccnc(-n5c6c(c7ccccc75)C=C(c5ccc7c(c5)c5ccccc5n7-c5ccc(-c7ccccc7)cc5)CC6)n4)c3)cc2)=CCC1
InChIInChI=1S/C58H42N4/c1-3-12-39(13-4-1)41-22-24-43(25-23-41)44-16-11-17-47(36-44)53-34-35-59-58(60-53)62-55-21-10-8-19-50(55)52-38-46(29-33-57(52)62)45-28-32-56-51(37-45)49-18-7-9-20-54(49)61(56)48-30-26-42(27-31-48)40-14-5-2-6-15-40/h2-3,5-28,30-32,34-38H,1,4,29,33H2
InChIKeyQUMGNBXNZSQDDY-UHFFFAOYSA-N
XLogP14.74
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.00
LogP ≤ 514.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-carbazol-9-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole;9-phenyl-3-[9-(4-phenylpyrimidin-2-yl)-7,8-dihydrocarbazol-3-yl]carbazole
CID 161261122
9-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylcarbazole
CID 130456805
3,9-diphenyl-6-[9-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazol-3-yl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(3-phenylphenyl)pyrimidin-2-yl]carbazole
CID 158736028
9-phenyl-2-(9-phenylcarbazol-3-yl)-7-(9-phenyl-1,2-dihydrocarbazol-3-yl)carbazole
CID 163966480
9-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-14-[4-(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;ethane
CID 177063272
3-(9-phenylcarbazol-3-yl)-9-[4-[5-(3-phenylphenyl)-3-pyridinyl]pyrimidin-2-yl]carbazole
CID 90086381
3-(9-phenylcarbazol-2-yl)-9-[4-[3-phenyl-5-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
CID 118028979
9-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-14-[4-(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 177063273
9-[4-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 145283567
2-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)pyrimidin-2-yl]carbazole
CID 118083964
9-[4-[3-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-5-(3,5-diphenylphenyl)phenyl]phenyl]carbazole
CID 67950891
9-[3-carbazol-9-yl-5-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)-6-phenyl-2-pyridinyl]phenyl]carbazole
CID 170151461

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]pyrimidin-2-yl]-1,2-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)carbazole?
The IUPAC name of 3-[9-[4-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]pyrimidin-2-yl]-1,2-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)carbazole (CID 134438397) is 3-[9-[4-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]pyrimidin-2-yl]-1,2-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)carbazole.
What is the SMILES notation for 3-[9-[4-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]pyrimidin-2-yl]-1,2-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)carbazole?
The canonical SMILES for 3-[9-[4-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]pyrimidin-2-yl]-1,2-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)carbazole is C1=CC(c2ccc(-c3cccc(-c4ccnc(-n5c6c(c7ccccc75)C=C(c5ccc7c(c5)c5ccccc5n7-c5ccc(-c7ccccc7)cc5)CC6)n4)c3)cc2)=CCC1.
What is the InChIKey of 3-[9-[4-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]pyrimidin-2-yl]-1,2-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)carbazole?
The InChIKey is QUMGNBXNZSQDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N4/c1-3-12-39(13-4-1)41-22-24-43(25-23-41)44-16-11-17-47(36-44)53-34-35-59-58(60-53)62-55-21-10-8-19-50(55)52-38-46(29-33-57(52)62)45-28-32-56-51(37-45)49-18-7-9-20-54(49)61(56)48-30-26-42(27-31-48)40-14-5-2-6-15-40/h2-3,5-28,30-32,34-38H,1,4,29,33H2.
What are the key properties of 3-[9-[4-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]pyrimidin-2-yl]-1,2-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)carbazole?
3-[9-[4-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]pyrimidin-2-yl]-1,2-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)carbazole has a molecular weight of 795.00 g/mol, XLogP of 14.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]pyrimidin-2-yl]-1,2-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)carbazole is sourced from PubChem (CID 134438397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).