N-[(Z)-[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline

C43H30N4 — CID 137245602

IUPACN-[(Z)-[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline
SMILES[H]/N=C1\C=C(c2ccc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3c2)C=C\C1=N\Nc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C43H30N4/c44-40-28-34(18-22-41(40)47-46-35-19-15-29(16-20-35)30-23-25-45-26-24-30)33-17-21-38-39(27-33)43(32-11-5-2-6-12-32)37-14-8-7-13-36(37)42(38)31-9-3-1-4-10-31/h1-28,44,46H/b44-40+,47-41-
InChIKeyYBVRQVHBLOPGHD-KSLJUDAVSA-N
MW602.74 g/mol
LogP10.83
Rot. Bonds6

About N-[(Z)-[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline

N-[(Z)-[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline (PubChem CID 137245602) has the molecular formula C43H30N4 and a molecular weight of 602.74 g/mol. Its IUPAC name is N-[(Z)-[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline.

Molecular Properties

Compound NameN-[(Z)-[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline
PubChem CID137245602
Molecular FormulaC43H30N4
Molecular Weight602.74 g/mol
Exact Mass602.25
IUPAC NameN-[(Z)-[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline
SMILES[H]/N=C1\C=C(c2ccc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3c2)C=C\C1=N\Nc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C43H30N4/c44-40-28-34(18-22-41(40)47-46-35-19-15-29(16-20-35)30-23-25-45-26-24-30)33-17-21-38-39(27-33)43(32-11-5-2-6-12-32)37-14-8-7-13-36(37)42(38)31-9-3-1-4-10-31/h1-28,44,46H/b44-40+,47-41-
InChIKeyYBVRQVHBLOPGHD-KSLJUDAVSA-N
XLogP10.83
TPSA61.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 510.83
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-[[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-(10-pyridin-3-ylanthracen-9-yl)aniline
CID 148613161
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-[(Z)-[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-isoquinolin-4-ylaniline
CID 137093121
N-[(Z)-[6-imino-4-[4-(10-phenylanthracen-9-yl)phenyl]cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-3-ylaniline
CID 172986345
N-[(Z)-[6-imino-4-(10-naphthalen-1-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline
CID 172986328
N-[(Z)-[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]pyridin-4-amine
CID 145117399
N-[(Z)-[6-imino-4-[3-(10-phenylanthracen-9-yl)phenyl]cyclohexa-2,4-dien-1-ylidene]amino]-3-pyridin-3-ylaniline
CID 172987066
N-[(Z)-(6-imino-4-pyridin-3-ylcyclohexa-2,4-dien-1-ylidene)amino]-3-(10-pyridin-3-ylanthracen-9-yl)aniline
CID 137276701
N-[(Z)-[6-imino-2,4-bis(10-phenylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-3-ylaniline
CID 136629206
[(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
4-[10-[4-(3,10-diphenylanthracen-9-yl)phenyl]anthracen-9-yl]pyridine
CID 89025356
[[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-(3-pyridin-4-ylphenyl)azanium
CID 163911777

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline?
The IUPAC name of N-[(Z)-[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline (CID 137245602) is N-[(Z)-[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline.
What is the SMILES notation for N-[(Z)-[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline?
The canonical SMILES for N-[(Z)-[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline is [H]/N=C1\C=C(c2ccc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3c2)C=C\C1=N\Nc1ccc(-c2ccncc2)cc1.
What is the InChIKey of N-[(Z)-[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline?
The InChIKey is YBVRQVHBLOPGHD-KSLJUDAVSA-N. The full InChI is InChI=1S/C43H30N4/c44-40-28-34(18-22-41(40)47-46-35-19-15-29(16-20-35)30-23-25-45-26-24-30)33-17-21-38-39(27-33)43(32-11-5-2-6-12-32)37-14-8-7-13-36(37)42(38)31-9-3-1-4-10-31/h1-28,44,46H/b44-40+,47-41-.
What are the key properties of N-[(Z)-[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline?
N-[(Z)-[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline has a molecular weight of 602.74 g/mol, XLogP of 10.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-pyridin-4-ylaniline is sourced from PubChem (CID 137245602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).