12-ethyl-7,17-bis(4-methylphenyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene

C36H29N — CID 118858071

IUPAC12-ethyl-7,17-bis(4-methylphenyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene
SMILESCCn1c2c3ccc(-c4ccc(C)cc4)cc3ccc2c2ccc3cc(-c4ccc(C)cc4)ccc3c21
InChIInChI=1S/C36H29N/c1-4-37-35-31-17-13-27(25-9-5-23(2)6-10-25)21-29(31)15-19-33(35)34-20-16-30-22-28(14-18-32(30)36(34)37)26-11-7-24(3)8-12-26/h5-22H,4H2,1-3H3
InChIKeyVVRXMHTUQMNLAE-UHFFFAOYSA-N
MW475.64 g/mol
LogP10.07
Rot. Bonds3

About 12-ethyl-7,17-bis(4-methylphenyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene

12-ethyl-7,17-bis(4-methylphenyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene (PubChem CID 118858071) has the molecular formula C36H29N and a molecular weight of 475.64 g/mol. Its IUPAC name is 12-ethyl-7,17-bis(4-methylphenyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene.

Molecular Properties

Compound Name12-ethyl-7,17-bis(4-methylphenyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene
PubChem CID118858071
Molecular FormulaC36H29N
Molecular Weight475.64 g/mol
Exact Mass475.23
IUPAC Name12-ethyl-7,17-bis(4-methylphenyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene
SMILESCCn1c2c3ccc(-c4ccc(C)cc4)cc3ccc2c2ccc3cc(-c4ccc(C)cc4)ccc3c21
InChIInChI=1S/C36H29N/c1-4-37-35-31-17-13-27(25-9-5-23(2)6-10-25)21-29(31)15-19-33(35)34-20-16-30-22-28(14-18-32(30)36(34)37)26-11-7-24(3)8-12-26/h5-22H,4H2,1-3H3
InChIKeyVVRXMHTUQMNLAE-UHFFFAOYSA-N
XLogP10.07
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 12-ethyl-7,17-bis(4-methylphenyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-ethyl-7,17-bis(4-methylphenyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene?
The IUPAC name of 12-ethyl-7,17-bis(4-methylphenyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene (CID 118858071) is 12-ethyl-7,17-bis(4-methylphenyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene.
What is the SMILES notation for 12-ethyl-7,17-bis(4-methylphenyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene?
The canonical SMILES for 12-ethyl-7,17-bis(4-methylphenyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene is CCn1c2c3ccc(-c4ccc(C)cc4)cc3ccc2c2ccc3cc(-c4ccc(C)cc4)ccc3c21.
What is the InChIKey of 12-ethyl-7,17-bis(4-methylphenyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene?
The InChIKey is VVRXMHTUQMNLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N/c1-4-37-35-31-17-13-27(25-9-5-23(2)6-10-25)21-29(31)15-19-33(35)34-20-16-30-22-28(14-18-32(30)36(34)37)26-11-7-24(3)8-12-26/h5-22H,4H2,1-3H3.
What are the key properties of 12-ethyl-7,17-bis(4-methylphenyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene?
12-ethyl-7,17-bis(4-methylphenyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene has a molecular weight of 475.64 g/mol, XLogP of 10.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-7,17-bis(4-methylphenyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene is sourced from PubChem (CID 118858071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).