N-[[6-imino-2,5-bis(4-phenylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-3-ylaniline

C41H30N4 — CID 147899083

IUPACN-[[6-imino-2,5-bis(4-phenylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-3-ylaniline
SMILES[H]/N=C1/C(c2ccc(-c3ccccc3)cc2)=CC=C(c2ccc(-c3ccccc3)cc2)C1=NNc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C41H30N4/c42-40-38(34-17-13-31(14-18-34)29-8-3-1-4-9-29)25-26-39(35-19-15-32(16-20-35)30-10-5-2-6-11-30)41(40)45-44-37-23-21-33(22-24-37)36-12-7-27-43-28-36/h1-28,42,44H/b42-40-,45-41?
InChIKeyIDXIDUWTTXXDHC-GBJJAOMJSA-N
MW578.72 g/mol
LogP10.05
Rot. Bonds7

About N-[[6-imino-2,5-bis(4-phenylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-3-ylaniline

N-[[6-imino-2,5-bis(4-phenylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-3-ylaniline (PubChem CID 147899083) has the molecular formula C41H30N4 and a molecular weight of 578.72 g/mol. Its IUPAC name is N-[[6-imino-2,5-bis(4-phenylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-3-ylaniline.

Molecular Properties

Compound NameN-[[6-imino-2,5-bis(4-phenylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-3-ylaniline
PubChem CID147899083
Molecular FormulaC41H30N4
Molecular Weight578.72 g/mol
Exact Mass578.25
IUPAC NameN-[[6-imino-2,5-bis(4-phenylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-3-ylaniline
SMILES[H]/N=C1/C(c2ccc(-c3ccccc3)cc2)=CC=C(c2ccc(-c3ccccc3)cc2)C1=NNc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C41H30N4/c42-40-38(34-17-13-31(14-18-34)29-8-3-1-4-9-29)25-26-39(35-19-15-32(16-20-35)30-10-5-2-6-11-30)41(40)45-44-37-23-21-33(22-24-37)36-12-7-27-43-28-36/h1-28,42,44H/b42-40-,45-41?
InChIKeyIDXIDUWTTXXDHC-GBJJAOMJSA-N
XLogP10.05
TPSA61.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 510.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[6-imino-2,4-bis(10-phenylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-3-ylaniline
CID 136629206
N-[(Z)-[6-imino-4-[3-(10-phenylanthracen-9-yl)phenyl]cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-3-ylaniline
CID 137143694
N-[[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-(10-pyridin-3-ylanthracen-9-yl)aniline
CID 148613161
3-azulen-6-ylpyridine
CID 86232079
3-(3,5-diphenylphenyl)pyridine
CID 141411458
N-[(Z)-[6-imino-4-[4-(10-phenylanthracen-9-yl)phenyl]cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-3-ylaniline
CID 172986345
cyclopenta[c]azepine
CID 638010
3-[3-[3-phenyl-5-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 126704951
3-[4-[2,4-bis(4-phenylphenyl)-5-(4-pyridin-3-ylphenyl)phenyl]phenyl]pyridine
CID 67990643
3-(4-diphenylphosphorylphenyl)pyridine
CID 118672824
[(6Z)-6-[[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]hydrazinylidene]-3-(4-pyridin-3-ylphenyl)cyclohexa-2,4-dien-1-ylidene]azanium
CID 172918573
diphenyl-bis(4-pyridin-3-ylphenyl)silane
CID 89499878

Frequently Asked Questions

What is the IUPAC name of N-[[6-imino-2,5-bis(4-phenylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-3-ylaniline?
The IUPAC name of N-[[6-imino-2,5-bis(4-phenylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-3-ylaniline (CID 147899083) is N-[[6-imino-2,5-bis(4-phenylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-3-ylaniline.
What is the SMILES notation for N-[[6-imino-2,5-bis(4-phenylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-3-ylaniline?
The canonical SMILES for N-[[6-imino-2,5-bis(4-phenylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-3-ylaniline is [H]/N=C1/C(c2ccc(-c3ccccc3)cc2)=CC=C(c2ccc(-c3ccccc3)cc2)C1=NNc1ccc(-c2cccnc2)cc1.
What is the InChIKey of N-[[6-imino-2,5-bis(4-phenylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-3-ylaniline?
The InChIKey is IDXIDUWTTXXDHC-GBJJAOMJSA-N. The full InChI is InChI=1S/C41H30N4/c42-40-38(34-17-13-31(14-18-34)29-8-3-1-4-9-29)25-26-39(35-19-15-32(16-20-35)30-10-5-2-6-11-30)41(40)45-44-37-23-21-33(22-24-37)36-12-7-27-43-28-36/h1-28,42,44H/b42-40-,45-41?.
What are the key properties of N-[[6-imino-2,5-bis(4-phenylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-3-ylaniline?
N-[[6-imino-2,5-bis(4-phenylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-3-ylaniline has a molecular weight of 578.72 g/mol, XLogP of 10.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-imino-2,5-bis(4-phenylphenyl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-3-ylaniline is sourced from PubChem (CID 147899083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).