6,7-bis(4-tert-butylphenyl)-15,16-dimethylidenetetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),4,6,8,13-pentaene

C38H40 — CID 102519254

IUPAC6,7-bis(4-tert-butylphenyl)-15,16-dimethylidenetetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),4,6,8,13-pentaene
SMILESC=C1C(=C)C2C=CC1C1=C2Cc2cc(-c3ccc(C(C)(C)C)cc3)c(-c3ccc(C(C)(C)C)cc3)cc2C1
InChIInChI=1S/C38H40/c1-23-24(2)32-18-17-31(23)35-21-27-19-33(25-9-13-29(14-10-25)37(3,4)5)34(20-28(27)22-36(32)35)26-11-15-30(16-12-26)38(6,7)8/h9-20,31-32H,1-2,21-22H2,3-8H3
InChIKeyUWMORESVPWMRNT-UHFFFAOYSA-N
MW496.74 g/mol
LogP9.94
Rot. Bonds2

About 6,7-bis(4-tert-butylphenyl)-15,16-dimethylidenetetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),4,6,8,13-pentaene

6,7-bis(4-tert-butylphenyl)-15,16-dimethylidenetetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),4,6,8,13-pentaene (PubChem CID 102519254) has the molecular formula C38H40 and a molecular weight of 496.74 g/mol. Its IUPAC name is 6,7-bis(4-tert-butylphenyl)-15,16-dimethylidenetetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),4,6,8,13-pentaene.

Molecular Properties

Compound Name6,7-bis(4-tert-butylphenyl)-15,16-dimethylidenetetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),4,6,8,13-pentaene
PubChem CID102519254
Molecular FormulaC38H40
Molecular Weight496.74 g/mol
Exact Mass496.31
IUPAC Name6,7-bis(4-tert-butylphenyl)-15,16-dimethylidenetetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),4,6,8,13-pentaene
SMILESC=C1C(=C)C2C=CC1C1=C2Cc2cc(-c3ccc(C(C)(C)C)cc3)c(-c3ccc(C(C)(C)C)cc3)cc2C1
InChIInChI=1S/C38H40/c1-23-24(2)32-18-17-31(23)35-21-27-19-33(25-9-13-29(14-10-25)37(3,4)5)34(20-28(27)22-36(32)35)26-11-15-30(16-12-26)38(6,7)8/h9-20,31-32H,1-2,21-22H2,3-8H3
InChIKeyUWMORESVPWMRNT-UHFFFAOYSA-N
XLogP9.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-bis(4-tert-butylphenyl)-15,16-dimethylidenetetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),4,6,8,13-pentaene?
The IUPAC name of 6,7-bis(4-tert-butylphenyl)-15,16-dimethylidenetetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),4,6,8,13-pentaene (CID 102519254) is 6,7-bis(4-tert-butylphenyl)-15,16-dimethylidenetetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),4,6,8,13-pentaene.
What is the SMILES notation for 6,7-bis(4-tert-butylphenyl)-15,16-dimethylidenetetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),4,6,8,13-pentaene?
The canonical SMILES for 6,7-bis(4-tert-butylphenyl)-15,16-dimethylidenetetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),4,6,8,13-pentaene is C=C1C(=C)C2C=CC1C1=C2Cc2cc(-c3ccc(C(C)(C)C)cc3)c(-c3ccc(C(C)(C)C)cc3)cc2C1.
What is the InChIKey of 6,7-bis(4-tert-butylphenyl)-15,16-dimethylidenetetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),4,6,8,13-pentaene?
The InChIKey is UWMORESVPWMRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40/c1-23-24(2)32-18-17-31(23)35-21-27-19-33(25-9-13-29(14-10-25)37(3,4)5)34(20-28(27)22-36(32)35)26-11-15-30(16-12-26)38(6,7)8/h9-20,31-32H,1-2,21-22H2,3-8H3.
What are the key properties of 6,7-bis(4-tert-butylphenyl)-15,16-dimethylidenetetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),4,6,8,13-pentaene?
6,7-bis(4-tert-butylphenyl)-15,16-dimethylidenetetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),4,6,8,13-pentaene has a molecular weight of 496.74 g/mol, XLogP of 9.94, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(4-tert-butylphenyl)-15,16-dimethylidenetetracyclo[10.2.2.02,11.04,9]hexadeca-2(11),4,6,8,13-pentaene is sourced from PubChem (CID 102519254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).