7,13-bis(3,5-dimethylphenyl)-10-azapentacyclo[10.6.1.11,4.016,19.08,20]icosa-4(20),5,7,12,14,16(19)-hexaene

C35H35N — CID 167215199

IUPAC7,13-bis(3,5-dimethylphenyl)-10-azapentacyclo[10.6.1.11,4.016,19.08,20]icosa-4(20),5,7,12,14,16(19)-hexaene
SMILESCc1cc(C)cc(-c2ccc3c4c2CNCc2c(-c5cc(C)cc(C)c5)ccc5c2C4(CC3)CC5)c1
InChIInChI=1S/C35H35N/c1-21-13-22(2)16-27(15-21)29-7-5-25-9-11-35-12-10-26-6-8-30(28-17-23(3)14-24(4)18-28)32(34(26)35)20-36-19-31(29)33(25)35/h5-8,13-18,36H,9-12,19-20H2,1-4H3
InChIKeyPXCNXYYKWINRHA-UHFFFAOYSA-N
MW469.67 g/mol
LogP8.04
Rot. Bonds2

About 7,13-bis(3,5-dimethylphenyl)-10-azapentacyclo[10.6.1.11,4.016,19.08,20]icosa-4(20),5,7,12,14,16(19)-hexaene

7,13-bis(3,5-dimethylphenyl)-10-azapentacyclo[10.6.1.11,4.016,19.08,20]icosa-4(20),5,7,12,14,16(19)-hexaene (PubChem CID 167215199) has the molecular formula C35H35N and a molecular weight of 469.67 g/mol. Its IUPAC name is 7,13-bis(3,5-dimethylphenyl)-10-azapentacyclo[10.6.1.11,4.016,19.08,20]icosa-4(20),5,7,12,14,16(19)-hexaene.

Molecular Properties

Compound Name7,13-bis(3,5-dimethylphenyl)-10-azapentacyclo[10.6.1.11,4.016,19.08,20]icosa-4(20),5,7,12,14,16(19)-hexaene
PubChem CID167215199
Molecular FormulaC35H35N
Molecular Weight469.67 g/mol
Exact Mass469.28
IUPAC Name7,13-bis(3,5-dimethylphenyl)-10-azapentacyclo[10.6.1.11,4.016,19.08,20]icosa-4(20),5,7,12,14,16(19)-hexaene
SMILESCc1cc(C)cc(-c2ccc3c4c2CNCc2c(-c5cc(C)cc(C)c5)ccc5c2C4(CC3)CC5)c1
InChIInChI=1S/C35H35N/c1-21-13-22(2)16-27(15-21)29-7-5-25-9-11-35-12-10-26-6-8-30(28-17-23(3)14-24(4)18-28)32(34(26)35)20-36-19-31(29)33(25)35/h5-8,13-18,36H,9-12,19-20H2,1-4H3
InChIKeyPXCNXYYKWINRHA-UHFFFAOYSA-N
XLogP8.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7,13-bis(3,5-dimethylphenyl)-10-azapentacyclo[10.6.1.11,4.016,19.08,20]icosa-4(20),5,7,12,14,16(19)-hexaene?
The IUPAC name of 7,13-bis(3,5-dimethylphenyl)-10-azapentacyclo[10.6.1.11,4.016,19.08,20]icosa-4(20),5,7,12,14,16(19)-hexaene (CID 167215199) is 7,13-bis(3,5-dimethylphenyl)-10-azapentacyclo[10.6.1.11,4.016,19.08,20]icosa-4(20),5,7,12,14,16(19)-hexaene.
What is the SMILES notation for 7,13-bis(3,5-dimethylphenyl)-10-azapentacyclo[10.6.1.11,4.016,19.08,20]icosa-4(20),5,7,12,14,16(19)-hexaene?
The canonical SMILES for 7,13-bis(3,5-dimethylphenyl)-10-azapentacyclo[10.6.1.11,4.016,19.08,20]icosa-4(20),5,7,12,14,16(19)-hexaene is Cc1cc(C)cc(-c2ccc3c4c2CNCc2c(-c5cc(C)cc(C)c5)ccc5c2C4(CC3)CC5)c1.
What is the InChIKey of 7,13-bis(3,5-dimethylphenyl)-10-azapentacyclo[10.6.1.11,4.016,19.08,20]icosa-4(20),5,7,12,14,16(19)-hexaene?
The InChIKey is PXCNXYYKWINRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N/c1-21-13-22(2)16-27(15-21)29-7-5-25-9-11-35-12-10-26-6-8-30(28-17-23(3)14-24(4)18-28)32(34(26)35)20-36-19-31(29)33(25)35/h5-8,13-18,36H,9-12,19-20H2,1-4H3.
What are the key properties of 7,13-bis(3,5-dimethylphenyl)-10-azapentacyclo[10.6.1.11,4.016,19.08,20]icosa-4(20),5,7,12,14,16(19)-hexaene?
7,13-bis(3,5-dimethylphenyl)-10-azapentacyclo[10.6.1.11,4.016,19.08,20]icosa-4(20),5,7,12,14,16(19)-hexaene has a molecular weight of 469.67 g/mol, XLogP of 8.04, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,13-bis(3,5-dimethylphenyl)-10-azapentacyclo[10.6.1.11,4.016,19.08,20]icosa-4(20),5,7,12,14,16(19)-hexaene is sourced from PubChem (CID 167215199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).