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

C47H32N4 — CID 137093121

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

N-[(Z)-[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-isoquinolin-4-ylaniline (PubChem CID 137093121) has the molecular formula C47H32N4 and a molecular weight of 652.80 g/mol. Its IUPAC name is N-[(Z)-[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-isoquinolin-4-ylaniline.

Molecular Properties

• Compound Name: N-[(Z)-[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-isoquinolin-4-ylaniline
• PubChem CID: 137093121
• Molecular Formula: C47H32N4
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.26
• IUPAC Name: N-[(Z)-[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-isoquinolin-4-ylaniline
• SMILES: [H]/N=C1\C=C(c2ccc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3c2)C=C\C1=N\Nc1ccc(-c2cncc3ccccc23)cc1
• InChI: InChI=1S/C47H32N4/c48-44-28-35(22-26-45(44)51-50-37-23-19-31(20-24-37)43-30-49-29-36-15-7-8-16-38(36)43)34-21-25-41-42(27-34)47(33-13-5-2-6-14-33)40-18-10-9-17-39(40)46(41)32-11-3-1-4-12-32/h1-30,48,50H/b48-44+,51-45-
• InChIKey: VYBVYAQXVFENIB-NNLDKLCHSA-N
• XLogP: 11.98
• TPSA: 61.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	11.98
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)-[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-isoquinolin-4-ylaniline?

The IUPAC name of N-[(Z)-[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-isoquinolin-4-ylaniline (CID 137093121) is N-[(Z)-[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-isoquinolin-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-isoquinolin-4-ylaniline?

The canonical SMILES for N-[(Z)-[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-isoquinolin-4-ylaniline is [H]/N=C1\C=C(c2ccc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3c2)C=C\C1=N\Nc1ccc(-c2cncc3ccccc23)cc1.

What is the InChIKey of N-[(Z)-[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-isoquinolin-4-ylaniline?

The InChIKey is VYBVYAQXVFENIB-NNLDKLCHSA-N. The full InChI is InChI=1S/C47H32N4/c48-44-28-35(22-26-45(44)51-50-37-23-19-31(20-24-37)43-30-49-29-36-15-7-8-16-38(36)43)34-21-25-41-42(27-34)47(33-13-5-2-6-14-33)40-18-10-9-17-39(40)46(41)32-11-3-1-4-12-32/h1-30,48,50H/b48-44+,51-45-.

What are the key properties of N-[(Z)-[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-isoquinolin-4-ylaniline?

N-[(Z)-[4-(9,10-diphenylanthracen-2-yl)-6-iminocyclohexa-2,4-dien-1-ylidene]amino]-4-isoquinolin-4-ylaniline has a molecular weight of 652.80 g/mol, XLogP of 11.98, 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-isoquinolin-4-ylaniline is sourced from PubChem (CID 137093121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).