3-[9-cyclohepta-1,6-dien-1-yl-1-ethenyl-2-[(Z)-prop-1-enyl]carbazol-4-yl]-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline

C68H52N2 — CID 167196007

IUPAC3-[9-cyclohepta-1,6-dien-1-yl-1-ethenyl-2-[(Z)-prop-1-enyl]carbazol-4-yl]-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
SMILESC=Cc1c(/C=C\C)cc(-c2cccc(N(c3ccc(-c4cccc(-c5ccccc5)c4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c2)c2c3ccccc3n(C3=CCCCC=C3)c12
InChIInChI=1S/C68H52N2/c1-3-20-52-46-65(67-63-33-16-17-34-66(63)70(68(67)59(52)4-2)55-27-10-5-6-11-28-55)53-26-19-29-58(44-53)69(56-39-35-48(36-40-56)51-25-18-24-50(43-51)47-21-8-7-9-22-47)57-41-37-49(38-42-57)64-45-54-23-12-13-30-60(54)61-31-14-15-32-62(61)64/h3-4,7-10,12-46H,2,5-6,11H2,1H3/b20-3-
InChIKeyKUGHFMKBIGAHJW-DYUKFFQPSA-N
MW897.18 g/mol
LogP19.50
Rot. Bonds10

About 3-[9-cyclohepta-1,6-dien-1-yl-1-ethenyl-2-[(Z)-prop-1-enyl]carbazol-4-yl]-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline

3-[9-cyclohepta-1,6-dien-1-yl-1-ethenyl-2-[(Z)-prop-1-enyl]carbazol-4-yl]-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline (PubChem CID 167196007) has the molecular formula C68H52N2 and a molecular weight of 897.18 g/mol. Its IUPAC name is 3-[9-cyclohepta-1,6-dien-1-yl-1-ethenyl-2-[(Z)-prop-1-enyl]carbazol-4-yl]-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline.

Molecular Properties

Compound Name3-[9-cyclohepta-1,6-dien-1-yl-1-ethenyl-2-[(Z)-prop-1-enyl]carbazol-4-yl]-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
PubChem CID167196007
Molecular FormulaC68H52N2
Molecular Weight897.18 g/mol
Exact Mass896.41
IUPAC Name3-[9-cyclohepta-1,6-dien-1-yl-1-ethenyl-2-[(Z)-prop-1-enyl]carbazol-4-yl]-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
SMILESC=Cc1c(/C=C\C)cc(-c2cccc(N(c3ccc(-c4cccc(-c5ccccc5)c4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c2)c2c3ccccc3n(C3=CCCCC=C3)c12
InChIInChI=1S/C68H52N2/c1-3-20-52-46-65(67-63-33-16-17-34-66(63)70(68(67)59(52)4-2)55-27-10-5-6-11-28-55)53-26-19-29-58(44-53)69(56-39-35-48(36-40-56)51-25-18-24-50(43-51)47-21-8-7-9-22-47)57-41-37-49(38-42-57)64-45-54-23-12-13-30-60(54)61-31-14-15-32-62(61)64/h3-4,7-10,12-46H,2,5-6,11H2,1H3/b20-3-
InChIKeyKUGHFMKBIGAHJW-DYUKFFQPSA-N
XLogP19.50
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.18
LogP ≤ 519.50
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-cyclohexa-1,5-dien-1-yl-7-methyl-6-[(Z)-prop-1-enyl]carbazol-4-yl]-N-(4-naphthalen-1-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 167195058
N-(4-phenanthren-9-ylphenyl)-N-phenyl-3-(11-phenylbenzo[a]carbazol-6-yl)aniline
CID 166659716
N,N-bis(4-phenanthren-9-ylphenyl)-3-(11-phenylbenzo[a]carbazol-6-yl)aniline
CID 166660342
N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-6-yl]-N-(3-phenanthren-9-ylphenyl)aniline
CID 167179629
3-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline;3-phenanthren-9-yl-N-phenyl-N-(4-phenylphenyl)aniline;N-(3-phenanthren-9-ylphenyl)-3-(3-phenylphenyl)-N-(4-phenylphenyl)aniline;3-phenanthren-9-yl-N-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 159059412
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(11-phenyl-1,2-dihydrobenzo[a]carbazol-6-yl)aniline
CID 166660188
N-[4-(3,5-diphenylphenyl)phenyl]-N-phenyl-3-(11-phenylbenzo[a]carbazol-6-yl)aniline
CID 166660311
N-(4-phenanthren-9-ylphenyl)-N-[3-(11-phenylbenzo[a]carbazol-6-yl)phenyl]phenanthren-2-amine
CID 167196384
N-(4-carbazol-9-ylphenyl)-3-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 146580585
N-(4-phenanthren-2-ylphenyl)-3-phenyl-N-[3-(11-phenylbenzo[a]carbazol-6-yl)phenyl]aniline
CID 166660622
N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 166956539
N,N-bis(4-phenanthren-9-ylphenyl)-3-(9-phenylcarbazol-4-yl)aniline
CID 167195296

Frequently Asked Questions

What is the IUPAC name of 3-[9-cyclohepta-1,6-dien-1-yl-1-ethenyl-2-[(Z)-prop-1-enyl]carbazol-4-yl]-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline?
The IUPAC name of 3-[9-cyclohepta-1,6-dien-1-yl-1-ethenyl-2-[(Z)-prop-1-enyl]carbazol-4-yl]-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline (CID 167196007) is 3-[9-cyclohepta-1,6-dien-1-yl-1-ethenyl-2-[(Z)-prop-1-enyl]carbazol-4-yl]-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline.
What is the SMILES notation for 3-[9-cyclohepta-1,6-dien-1-yl-1-ethenyl-2-[(Z)-prop-1-enyl]carbazol-4-yl]-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline?
The canonical SMILES for 3-[9-cyclohepta-1,6-dien-1-yl-1-ethenyl-2-[(Z)-prop-1-enyl]carbazol-4-yl]-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline is C=Cc1c(/C=C\C)cc(-c2cccc(N(c3ccc(-c4cccc(-c5ccccc5)c4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c2)c2c3ccccc3n(C3=CCCCC=C3)c12.
What is the InChIKey of 3-[9-cyclohepta-1,6-dien-1-yl-1-ethenyl-2-[(Z)-prop-1-enyl]carbazol-4-yl]-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline?
The InChIKey is KUGHFMKBIGAHJW-DYUKFFQPSA-N. The full InChI is InChI=1S/C68H52N2/c1-3-20-52-46-65(67-63-33-16-17-34-66(63)70(68(67)59(52)4-2)55-27-10-5-6-11-28-55)53-26-19-29-58(44-53)69(56-39-35-48(36-40-56)51-25-18-24-50(43-51)47-21-8-7-9-22-47)57-41-37-49(38-42-57)64-45-54-23-12-13-30-60(54)61-31-14-15-32-62(61)64/h3-4,7-10,12-46H,2,5-6,11H2,1H3/b20-3-.
What are the key properties of 3-[9-cyclohepta-1,6-dien-1-yl-1-ethenyl-2-[(Z)-prop-1-enyl]carbazol-4-yl]-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline?
3-[9-cyclohepta-1,6-dien-1-yl-1-ethenyl-2-[(Z)-prop-1-enyl]carbazol-4-yl]-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline has a molecular weight of 897.18 g/mol, XLogP of 19.50, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-cyclohepta-1,6-dien-1-yl-1-ethenyl-2-[(Z)-prop-1-enyl]carbazol-4-yl]-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 167196007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).