N-[4-[3-[6-[(2E,4Z)-6-fluorohexa-2,4-dien-2-yl]-9-(4-pyridin-2-ylphenyl)-1,9a-dihydrocarbazol-3-yl]-6-phenyl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-9-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline

C65H59FN4 — CID 146280230

IUPACN-[4-[3-[6-[(2E,4Z)-6-fluorohexa-2,4-dien-2-yl]-9-(4-pyridin-2-ylphenyl)-1,9a-dihydrocarbazol-3-yl]-6-phenyl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-9-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline
SMILESC/C(=C\C=C/CF)c1ccc2c(c1)C1=CC(C3=CC4C5C=C(c6ccccc6)CCC5N(C5=CCC(N(c6ccccc6)c6ccccc6)C=C5)C4CC3)=CCC1N2c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C65H59FN4/c1-45(15-11-13-39-66)48-25-35-62-57(41-48)59-43-50(27-37-64(59)69(62)55-29-23-47(24-30-55)61-22-12-14-40-67-61)51-28-38-65-60(44-51)58-42-49(46-16-5-2-6-17-46)26-36-63(58)70(65)56-33-31-54(32-34-56)68(52-18-7-3-8-19-52)53-20-9-4-10-21-53/h2-25,27,29-31,33-35,40-44,54,58,60,63-65H,26,28,32,36-39H2,1H3/b13-11-,45-15+
InChIKeyLIVAMCGJKBLZMS-RYBFOYRASA-N
MW915.21 g/mol
LogP15.84
Rot. Bonds11

About N-[4-[3-[6-[(2E,4Z)-6-fluorohexa-2,4-dien-2-yl]-9-(4-pyridin-2-ylphenyl)-1,9a-dihydrocarbazol-3-yl]-6-phenyl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-9-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline

N-[4-[3-[6-[(2E,4Z)-6-fluorohexa-2,4-dien-2-yl]-9-(4-pyridin-2-ylphenyl)-1,9a-dihydrocarbazol-3-yl]-6-phenyl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-9-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline (PubChem CID 146280230) has the molecular formula C65H59FN4 and a molecular weight of 915.21 g/mol. Its IUPAC name is N-[4-[3-[6-[(2E,4Z)-6-fluorohexa-2,4-dien-2-yl]-9-(4-pyridin-2-ylphenyl)-1,9a-dihydrocarbazol-3-yl]-6-phenyl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-9-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline.

Molecular Properties

Compound NameN-[4-[3-[6-[(2E,4Z)-6-fluorohexa-2,4-dien-2-yl]-9-(4-pyridin-2-ylphenyl)-1,9a-dihydrocarbazol-3-yl]-6-phenyl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-9-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline
PubChem CID146280230
Molecular FormulaC65H59FN4
Molecular Weight915.21 g/mol
Exact Mass914.47
IUPAC NameN-[4-[3-[6-[(2E,4Z)-6-fluorohexa-2,4-dien-2-yl]-9-(4-pyridin-2-ylphenyl)-1,9a-dihydrocarbazol-3-yl]-6-phenyl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-9-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline
SMILESC/C(=C\C=C/CF)c1ccc2c(c1)C1=CC(C3=CC4C5C=C(c6ccccc6)CCC5N(C5=CCC(N(c6ccccc6)c6ccccc6)C=C5)C4CC3)=CCC1N2c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C65H59FN4/c1-45(15-11-13-39-66)48-25-35-62-57(41-48)59-43-50(27-37-64(59)69(62)55-29-23-47(24-30-55)61-22-12-14-40-67-61)51-28-38-65-60(44-51)58-42-49(46-16-5-2-6-17-46)26-36-63(58)70(65)56-33-31-54(32-34-56)68(52-18-7-3-8-19-52)53-20-9-4-10-21-53/h2-25,27,29-31,33-35,40-44,54,58,60,63-65H,26,28,32,36-39H2,1H3/b13-11-,45-15+
InChIKeyLIVAMCGJKBLZMS-RYBFOYRASA-N
XLogP15.84
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.21
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[3-[6-[(2E,4Z)-6-fluorohexa-2,4-dien-2-yl]-9-(4-pyridin-2-ylphenyl)-1,9a-dihydrocarbazol-3-yl]-6-phenyl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-9-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[6-[(2E,4Z)-6-fluorohexa-2,4-dien-2-yl]-9-(4-pyridin-2-ylphenyl)-1,9a-dihydrocarbazol-3-yl]-6-phenyl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-9-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline?
The IUPAC name of N-[4-[3-[6-[(2E,4Z)-6-fluorohexa-2,4-dien-2-yl]-9-(4-pyridin-2-ylphenyl)-1,9a-dihydrocarbazol-3-yl]-6-phenyl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-9-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline (CID 146280230) is N-[4-[3-[6-[(2E,4Z)-6-fluorohexa-2,4-dien-2-yl]-9-(4-pyridin-2-ylphenyl)-1,9a-dihydrocarbazol-3-yl]-6-phenyl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-9-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline.
What is the SMILES notation for N-[4-[3-[6-[(2E,4Z)-6-fluorohexa-2,4-dien-2-yl]-9-(4-pyridin-2-ylphenyl)-1,9a-dihydrocarbazol-3-yl]-6-phenyl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-9-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline?
The canonical SMILES for N-[4-[3-[6-[(2E,4Z)-6-fluorohexa-2,4-dien-2-yl]-9-(4-pyridin-2-ylphenyl)-1,9a-dihydrocarbazol-3-yl]-6-phenyl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-9-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline is C/C(=C\C=C/CF)c1ccc2c(c1)C1=CC(C3=CC4C5C=C(c6ccccc6)CCC5N(C5=CCC(N(c6ccccc6)c6ccccc6)C=C5)C4CC3)=CCC1N2c1ccc(-c2ccccn2)cc1.
What is the InChIKey of N-[4-[3-[6-[(2E,4Z)-6-fluorohexa-2,4-dien-2-yl]-9-(4-pyridin-2-ylphenyl)-1,9a-dihydrocarbazol-3-yl]-6-phenyl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-9-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline?
The InChIKey is LIVAMCGJKBLZMS-RYBFOYRASA-N. The full InChI is InChI=1S/C65H59FN4/c1-45(15-11-13-39-66)48-25-35-62-57(41-48)59-43-50(27-37-64(59)69(62)55-29-23-47(24-30-55)61-22-12-14-40-67-61)51-28-38-65-60(44-51)58-42-49(46-16-5-2-6-17-46)26-36-63(58)70(65)56-33-31-54(32-34-56)68(52-18-7-3-8-19-52)53-20-9-4-10-21-53/h2-25,27,29-31,33-35,40-44,54,58,60,63-65H,26,28,32,36-39H2,1H3/b13-11-,45-15+.
What are the key properties of N-[4-[3-[6-[(2E,4Z)-6-fluorohexa-2,4-dien-2-yl]-9-(4-pyridin-2-ylphenyl)-1,9a-dihydrocarbazol-3-yl]-6-phenyl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-9-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline?
N-[4-[3-[6-[(2E,4Z)-6-fluorohexa-2,4-dien-2-yl]-9-(4-pyridin-2-ylphenyl)-1,9a-dihydrocarbazol-3-yl]-6-phenyl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-9-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline has a molecular weight of 915.21 g/mol, XLogP of 15.84, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[6-[(2E,4Z)-6-fluorohexa-2,4-dien-2-yl]-9-(4-pyridin-2-ylphenyl)-1,9a-dihydrocarbazol-3-yl]-6-phenyl-1,2,4a,4b,7,8,8a,9a-octahydrocarbazol-9-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline is sourced from PubChem (CID 146280230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).