9-(3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-14-(3-phenylcyclohexa-2,4-dien-1-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,15,17,19-octaene

C42H38N2 — CID 134390903

IUPAC9-(3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-14-(3-phenylcyclohexa-2,4-dien-1-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,15,17,19-octaene
SMILESC1=CCC(C2C=C(n3c4c(c5ccccc53)=C3c5ccccc5N(C5C=C(c6ccccc6)C=CC5)C3CC=4)CCC2)C=C1
InChIInChI=1S/C42H38N2/c1-3-13-29(14-4-1)31-17-11-19-33(27-31)43-37-23-9-7-21-35(37)41-39(43)25-26-40-42(41)36-22-8-10-24-38(36)44(40)34-20-12-18-32(28-34)30-15-5-2-6-16-30/h1-11,13-15,17,21-24,26-28,30,32-33,39H,12,16,18-20,25H2
InChIKeyPXVKEMWNFQQYRL-UHFFFAOYSA-N
MW570.78 g/mol
LogP8.40
Rot. Bonds4

About 9-(3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-14-(3-phenylcyclohexa-2,4-dien-1-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,15,17,19-octaene

9-(3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-14-(3-phenylcyclohexa-2,4-dien-1-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,15,17,19-octaene (PubChem CID 134390903) has the molecular formula C42H38N2 and a molecular weight of 570.78 g/mol. Its IUPAC name is 9-(3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-14-(3-phenylcyclohexa-2,4-dien-1-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,15,17,19-octaene.

Molecular Properties

Compound Name9-(3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-14-(3-phenylcyclohexa-2,4-dien-1-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,15,17,19-octaene
PubChem CID134390903
Molecular FormulaC42H38N2
Molecular Weight570.78 g/mol
Exact Mass570.30
IUPAC Name9-(3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-14-(3-phenylcyclohexa-2,4-dien-1-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,15,17,19-octaene
SMILESC1=CCC(C2C=C(n3c4c(c5ccccc53)=C3c5ccccc5N(C5C=C(c6ccccc6)C=CC5)C3CC=4)CCC2)C=C1
InChIInChI=1S/C42H38N2/c1-3-13-29(14-4-1)31-17-11-19-33(27-31)43-37-23-9-7-21-35(37)41-39(43)25-26-40-42(41)36-22-8-10-24-38(36)44(40)34-20-12-18-32(28-34)30-15-5-2-6-16-30/h1-11,13-15,17,21-24,26-28,30,32-33,39H,12,16,18-20,25H2
InChIKeyPXVKEMWNFQQYRL-UHFFFAOYSA-N
XLogP8.40
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-(3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-14-(3-phenylcyclohexa-2,4-dien-1-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,15,17,19-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-14-(3-phenylcyclohexa-2,4-dien-1-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,15,17,19-octaene?
The IUPAC name of 9-(3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-14-(3-phenylcyclohexa-2,4-dien-1-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,15,17,19-octaene (CID 134390903) is 9-(3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-14-(3-phenylcyclohexa-2,4-dien-1-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,15,17,19-octaene.
What is the SMILES notation for 9-(3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-14-(3-phenylcyclohexa-2,4-dien-1-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,15,17,19-octaene?
The canonical SMILES for 9-(3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-14-(3-phenylcyclohexa-2,4-dien-1-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,15,17,19-octaene is C1=CCC(C2C=C(n3c4c(c5ccccc53)=C3c5ccccc5N(C5C=C(c6ccccc6)C=CC5)C3CC=4)CCC2)C=C1.
What is the InChIKey of 9-(3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-14-(3-phenylcyclohexa-2,4-dien-1-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,15,17,19-octaene?
The InChIKey is PXVKEMWNFQQYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N2/c1-3-13-29(14-4-1)31-17-11-19-33(27-31)43-37-23-9-7-21-35(37)41-39(43)25-26-40-42(41)36-22-8-10-24-38(36)44(40)34-20-12-18-32(28-34)30-15-5-2-6-16-30/h1-11,13-15,17,21-24,26-28,30,32-33,39H,12,16,18-20,25H2.
What are the key properties of 9-(3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-14-(3-phenylcyclohexa-2,4-dien-1-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,15,17,19-octaene?
9-(3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-14-(3-phenylcyclohexa-2,4-dien-1-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,15,17,19-octaene has a molecular weight of 570.78 g/mol, XLogP of 8.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-cyclohexa-2,4-dien-1-ylcyclohexen-1-yl)-14-(3-phenylcyclohexa-2,4-dien-1-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,15,17,19-octaene is sourced from PubChem (CID 134390903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).