bis(4-aminophenyl)-[4-bis(4-aminophenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]azanium

C30H28N6+2 — CID 58862536

IUPACbis(4-aminophenyl)-[4-bis(4-aminophenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]azanium
SMILESNc1ccc([N+](=C2C=CC(=[N+](c3ccc(N)cc3)c3ccc(N)cc3)C=C2)c2ccc(N)cc2)cc1
InChIInChI=1S/C30H27N6/c31-21-1-9-25(10-2-21)35(26-11-3-22(32)4-12-26)29-17-19-30(20-18-29)36(27-13-5-23(33)6-14-27)28-15-7-24(34)8-16-28/h1-20H,31-32H2,(H3,33,34)/q+1/p+1
InChIKeySPAYTKRTZQYZBY-UHFFFAOYSA-O
MW472.60 g/mol
LogP5.39
Rot. Bonds4

About bis(4-aminophenyl)-[4-bis(4-aminophenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]azanium

bis(4-aminophenyl)-[4-bis(4-aminophenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]azanium (PubChem CID 58862536) has the molecular formula C30H28N6+2 and a molecular weight of 472.60 g/mol. Its IUPAC name is bis(4-aminophenyl)-[4-bis(4-aminophenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]azanium.

Molecular Properties

Compound Namebis(4-aminophenyl)-[4-bis(4-aminophenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]azanium
PubChem CID58862536
Molecular FormulaC30H28N6+2
Molecular Weight472.60 g/mol
Exact Mass472.24
IUPAC Namebis(4-aminophenyl)-[4-bis(4-aminophenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]azanium
SMILESNc1ccc([N+](=C2C=CC(=[N+](c3ccc(N)cc3)c3ccc(N)cc3)C=C2)c2ccc(N)cc2)cc1
InChIInChI=1S/C30H27N6/c31-21-1-9-25(10-2-21)35(26-11-3-22(32)4-12-26)29-17-19-30(20-18-29)36(27-13-5-23(33)6-14-27)28-15-7-24(34)8-16-28/h1-20H,31-32H2,(H3,33,34)/q+1/p+1
InChIKeySPAYTKRTZQYZBY-UHFFFAOYSA-O
XLogP5.39
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.60
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-aminophenyl)-[4-bis(4-aminophenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]azanium?
The IUPAC name of bis(4-aminophenyl)-[4-bis(4-aminophenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]azanium (CID 58862536) is bis(4-aminophenyl)-[4-bis(4-aminophenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]azanium.
What is the SMILES notation for bis(4-aminophenyl)-[4-bis(4-aminophenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]azanium?
The canonical SMILES for bis(4-aminophenyl)-[4-bis(4-aminophenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]azanium is Nc1ccc([N+](=C2C=CC(=[N+](c3ccc(N)cc3)c3ccc(N)cc3)C=C2)c2ccc(N)cc2)cc1.
What is the InChIKey of bis(4-aminophenyl)-[4-bis(4-aminophenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]azanium?
The InChIKey is SPAYTKRTZQYZBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H27N6/c31-21-1-9-25(10-2-21)35(26-11-3-22(32)4-12-26)29-17-19-30(20-18-29)36(27-13-5-23(33)6-14-27)28-15-7-24(34)8-16-28/h1-20H,31-32H2,(H3,33,34)/q+1/p+1.
What are the key properties of bis(4-aminophenyl)-[4-bis(4-aminophenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]azanium?
bis(4-aminophenyl)-[4-bis(4-aminophenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]azanium has a molecular weight of 472.60 g/mol, XLogP of 5.39, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-aminophenyl)-[4-bis(4-aminophenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]azanium is sourced from PubChem (CID 58862536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).