1-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-(3-tert-butylphenyl)-3,8-bis(1H-inden-2-yl)pyrene

C54H48 — CID 143594223

IUPAC1-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-(3-tert-butylphenyl)-3,8-bis(1H-inden-2-yl)pyrene
SMILESCC(C)(C)C1=CCCC(c2cc(C3=Cc4ccccc4C3)c3ccc4c(-c5cccc(C(C)(C)C)c5)cc(C5=Cc6ccccc6C5)c5ccc2c3c54)=C1
InChIInChI=1S/C54H48/c1-53(2,3)41-19-11-17-37(29-41)47-31-49(39-25-33-13-7-8-14-34(33)26-39)45-24-22-44-48(38-18-12-20-42(30-38)54(4,5)6)32-50(46-23-21-43(47)51(45)52(44)46)40-27-35-15-9-10-16-36(35)28-40/h7-11,13-17,19-25,27,29-32H,12,18,26,28H2,1-6H3
InChIKeyYLONHNCONIZPBK-UHFFFAOYSA-N
MW696.98 g/mol
LogP14.89
Rot. Bonds4

About 1-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-(3-tert-butylphenyl)-3,8-bis(1H-inden-2-yl)pyrene

1-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-(3-tert-butylphenyl)-3,8-bis(1H-inden-2-yl)pyrene (PubChem CID 143594223) has the molecular formula C54H48 and a molecular weight of 696.98 g/mol. Its IUPAC name is 1-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-(3-tert-butylphenyl)-3,8-bis(1H-inden-2-yl)pyrene.

Molecular Properties

Compound Name1-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-(3-tert-butylphenyl)-3,8-bis(1H-inden-2-yl)pyrene
PubChem CID143594223
Molecular FormulaC54H48
Molecular Weight696.98 g/mol
Exact Mass696.38
IUPAC Name1-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-(3-tert-butylphenyl)-3,8-bis(1H-inden-2-yl)pyrene
SMILESCC(C)(C)C1=CCCC(c2cc(C3=Cc4ccccc4C3)c3ccc4c(-c5cccc(C(C)(C)C)c5)cc(C5=Cc6ccccc6C5)c5ccc2c3c54)=C1
InChIInChI=1S/C54H48/c1-53(2,3)41-19-11-17-37(29-41)47-31-49(39-25-33-13-7-8-14-34(33)26-39)45-24-22-44-48(38-18-12-20-42(30-38)54(4,5)6)32-50(46-23-21-43(47)51(45)52(44)46)40-27-35-15-9-10-16-36(35)28-40/h7-11,13-17,19-25,27,29-32H,12,18,26,28H2,1-6H3
InChIKeyYLONHNCONIZPBK-UHFFFAOYSA-N
XLogP14.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.98
LogP ≤ 514.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 1-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-(3-tert-butylphenyl)-3,8-bis(1H-inden-2-yl)pyrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-(3-tert-butylphenyl)-3,8-bis(1H-inden-2-yl)pyrene?
The IUPAC name of 1-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-(3-tert-butylphenyl)-3,8-bis(1H-inden-2-yl)pyrene (CID 143594223) is 1-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-(3-tert-butylphenyl)-3,8-bis(1H-inden-2-yl)pyrene.
What is the SMILES notation for 1-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-(3-tert-butylphenyl)-3,8-bis(1H-inden-2-yl)pyrene?
The canonical SMILES for 1-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-(3-tert-butylphenyl)-3,8-bis(1H-inden-2-yl)pyrene is CC(C)(C)C1=CCCC(c2cc(C3=Cc4ccccc4C3)c3ccc4c(-c5cccc(C(C)(C)C)c5)cc(C5=Cc6ccccc6C5)c5ccc2c3c54)=C1.
What is the InChIKey of 1-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-(3-tert-butylphenyl)-3,8-bis(1H-inden-2-yl)pyrene?
The InChIKey is YLONHNCONIZPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48/c1-53(2,3)41-19-11-17-37(29-41)47-31-49(39-25-33-13-7-8-14-34(33)26-39)45-24-22-44-48(38-18-12-20-42(30-38)54(4,5)6)32-50(46-23-21-43(47)51(45)52(44)46)40-27-35-15-9-10-16-36(35)28-40/h7-11,13-17,19-25,27,29-32H,12,18,26,28H2,1-6H3.
What are the key properties of 1-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-(3-tert-butylphenyl)-3,8-bis(1H-inden-2-yl)pyrene?
1-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-(3-tert-butylphenyl)-3,8-bis(1H-inden-2-yl)pyrene has a molecular weight of 696.98 g/mol, XLogP of 14.89, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-(3-tert-butylphenyl)-3,8-bis(1H-inden-2-yl)pyrene is sourced from PubChem (CID 143594223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).