N-[(Z)-[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-quinolin-3-ylcyclohexa-1,3-dien-1-amine

C45H32N4 — CID 137245578

About N-[(Z)-[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-quinolin-3-ylcyclohexa-1,3-dien-1-amine

N-[(Z)-[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-quinolin-3-ylcyclohexa-1,3-dien-1-amine (PubChem CID 137245578) has the molecular formula C45H32N4 and a molecular weight of 628.78 g/mol. Its IUPAC name is N-[(Z)-[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-quinolin-3-ylcyclohexa-1,3-dien-1-amine.

Molecular Properties

• Compound Name: N-[(Z)-[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-quinolin-3-ylcyclohexa-1,3-dien-1-amine
• PubChem CID: 137245578
• Molecular Formula: C45H32N4
• Molecular Weight: 628.78 g/mol
• Exact Mass: 628.26
• IUPAC Name: N-[(Z)-[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-quinolin-3-ylcyclohexa-1,3-dien-1-amine
• SMILES: [H]/N=C1\C=C(c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)C=C\C1=N\NC1=CC=C(c2cnc3ccccc3c2)CC1
• InChI: InChI=1S/C45H32N4/c46-41-27-34(21-24-43(41)49-48-36-22-19-30(20-23-36)35-26-32-11-3-8-16-42(32)47-28-35)45-39-14-6-4-12-37(39)44(38-13-5-7-15-40(38)45)33-18-17-29-9-1-2-10-31(29)25-33/h1-19,21-22,24-28,46,48H,20,23H2/b46-41+,49-43-
• InChIKey: QAARNAYUGWOECD-PEZOZIEYSA-N
• XLogP: 11.04
• TPSA: 61.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.78
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-quinolin-3-ylcyclohexa-1,3-dien-1-amine?

The IUPAC name of N-[(Z)-[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-quinolin-3-ylcyclohexa-1,3-dien-1-amine (CID 137245578) is N-[(Z)-[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-quinolin-3-ylcyclohexa-1,3-dien-1-amine.

What is the SMILES notation for N-[(Z)-[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-quinolin-3-ylcyclohexa-1,3-dien-1-amine?

The canonical SMILES for N-[(Z)-[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-quinolin-3-ylcyclohexa-1,3-dien-1-amine is [H]/N=C1\C=C(c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)C=C\C1=N\NC1=CC=C(c2cnc3ccccc3c2)CC1.

What is the InChIKey of N-[(Z)-[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-quinolin-3-ylcyclohexa-1,3-dien-1-amine?

The InChIKey is QAARNAYUGWOECD-PEZOZIEYSA-N. The full InChI is InChI=1S/C45H32N4/c46-41-27-34(21-24-43(41)49-48-36-22-19-30(20-23-36)35-26-32-11-3-8-16-42(32)47-28-35)45-39-14-6-4-12-37(39)44(38-13-5-7-15-40(38)45)33-18-17-29-9-1-2-10-31(29)25-33/h1-19,21-22,24-28,46,48H,20,23H2/b46-41+,49-43-.

What are the key properties of N-[(Z)-[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-quinolin-3-ylcyclohexa-1,3-dien-1-amine?

N-[(Z)-[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-quinolin-3-ylcyclohexa-1,3-dien-1-amine has a molecular weight of 628.78 g/mol, XLogP of 11.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[6-imino-4-(10-naphthalen-2-ylanthracen-9-yl)cyclohexa-2,4-dien-1-ylidene]amino]-4-quinolin-3-ylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 137245578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).