3-[9-[4-[2-(3-butylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-triphenylen-2-ylcarbazole

C64H48N2 — CID 177063455

IUPAC3-[9-[4-[2-(3-butylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-triphenylen-2-ylcarbazole
SMILESCCCCC1C=C(c2ccccc2-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6c7ccccc7c7ccccc7c6c5)ccc43)cc2)C=CC1
InChIInChI=1S/C64H48N2/c1-2-3-15-42-16-14-17-46(38-42)50-19-5-4-18-49(50)43-28-32-47(33-29-43)65-61-26-12-10-24-56(61)59-39-44(30-36-63(59)65)45-31-37-64-60(40-45)57-25-11-13-27-62(57)66(64)48-34-35-55-53-22-7-6-20-51(53)52-21-8-9-23-54(52)58(55)41-48/h4-14,17-42H,2-3,15-16H2,1H3
InChIKeySFRHQUWZXSSBHK-UHFFFAOYSA-N
MW845.10 g/mol
LogP17.82
Rot. Bonds8

About 3-[9-[4-[2-(3-butylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-triphenylen-2-ylcarbazole

3-[9-[4-[2-(3-butylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-triphenylen-2-ylcarbazole (PubChem CID 177063455) has the molecular formula C64H48N2 and a molecular weight of 845.10 g/mol. Its IUPAC name is 3-[9-[4-[2-(3-butylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-triphenylen-2-ylcarbazole.

Molecular Properties

Compound Name3-[9-[4-[2-(3-butylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-triphenylen-2-ylcarbazole
PubChem CID177063455
Molecular FormulaC64H48N2
Molecular Weight845.10 g/mol
Exact Mass844.38
IUPAC Name3-[9-[4-[2-(3-butylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-triphenylen-2-ylcarbazole
SMILESCCCCC1C=C(c2ccccc2-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6c7ccccc7c7ccccc7c6c5)ccc43)cc2)C=CC1
InChIInChI=1S/C64H48N2/c1-2-3-15-42-16-14-17-46(38-42)50-19-5-4-18-49(50)43-28-32-47(33-29-43)65-61-26-12-10-24-56(61)59-39-44(30-36-63(59)65)45-31-37-64-60(40-45)57-25-11-13-27-62(57)66(64)48-34-35-55-53-22-7-6-20-51(53)52-21-8-9-23-54(52)58(55)41-48/h4-14,17-42H,2-3,15-16H2,1H3
InChIKeySFRHQUWZXSSBHK-UHFFFAOYSA-N
XLogP17.82
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.10
LogP ≤ 517.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[9-(2-phenylphenyl)carbazol-3-yl]-9-triphenylen-2-ylcarbazole
CID 146226350
5,9-diphenyl-3-(9-triphenylen-2-ylcarbazol-3-yl)carbazole
CID 134369810
9-[4-(3-triphenylen-2-ylcyclohexa-1,5-dien-1-yl)phenyl]carbazole
CID 163741253
3-(9-naphthalen-2-ylcarbazol-3-yl)-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 158681478
9-phenyl-3-[4-(3-triphenylen-2-ylcarbazol-9-yl)phenyl]carbazole
CID 126682035
bis(3-carbazol-9-yl-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole);9-phenyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 159641883
3-(9-phenylcarbazol-3-yl)-9-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazole
CID 174179535
9-phenyl-3-(9-phenylcarbazol-3-yl)-6-triphenylen-2-ylcarbazole
CID 134378390
9-(4-propan-2-ylphenyl)-3-[3-[9-[9-(4-propan-2-ylphenyl)carbazol-3-yl]carbazol-3-yl]carbazol-9-yl]carbazole
CID 71232684
3-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]-9-phenylcarbazole
CID 118404981
3-[9-(4-phenylphenyl)carbazol-3-yl]-9-[3-[4-[3-[3-[4-(2-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590375
3-[9-(4-phenylphenyl)carbazol-3-yl]-9-[3-(3-phenylphenyl)cyclohexa-2,4-dien-1-yl]carbazole
CID 166859669

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-[2-(3-butylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-triphenylen-2-ylcarbazole?
The IUPAC name of 3-[9-[4-[2-(3-butylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-triphenylen-2-ylcarbazole (CID 177063455) is 3-[9-[4-[2-(3-butylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-triphenylen-2-ylcarbazole.
What is the SMILES notation for 3-[9-[4-[2-(3-butylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-triphenylen-2-ylcarbazole?
The canonical SMILES for 3-[9-[4-[2-(3-butylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-triphenylen-2-ylcarbazole is CCCCC1C=C(c2ccccc2-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6c7ccccc7c7ccccc7c6c5)ccc43)cc2)C=CC1.
What is the InChIKey of 3-[9-[4-[2-(3-butylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-triphenylen-2-ylcarbazole?
The InChIKey is SFRHQUWZXSSBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48N2/c1-2-3-15-42-16-14-17-46(38-42)50-19-5-4-18-49(50)43-28-32-47(33-29-43)65-61-26-12-10-24-56(61)59-39-44(30-36-63(59)65)45-31-37-64-60(40-45)57-25-11-13-27-62(57)66(64)48-34-35-55-53-22-7-6-20-51(53)52-21-8-9-23-54(52)58(55)41-48/h4-14,17-42H,2-3,15-16H2,1H3.
What are the key properties of 3-[9-[4-[2-(3-butylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-triphenylen-2-ylcarbazole?
3-[9-[4-[2-(3-butylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-triphenylen-2-ylcarbazole has a molecular weight of 845.10 g/mol, XLogP of 17.82, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4-[2-(3-butylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]carbazol-3-yl]-9-triphenylen-2-ylcarbazole is sourced from PubChem (CID 177063455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).