14-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-methyl-22-(4-methylcyclohexa-1,5-dien-1-yl)-22-phenyl-8-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9,11,13(21),15(20),16,18-decaene

C42H35N — CID 143982100

IUPAC14-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-methyl-22-(4-methylcyclohexa-1,5-dien-1-yl)-22-phenyl-8-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9,11,13(21),15(20),16,18-decaene
SMILESC=C/C=C(\C=C/C)C1(C)c2cccc3c2-c2c4c1cccc4nc1cccc(c21)C3(C1=CCC(C)C=C1)c1ccccc1
InChIInChI=1S/C42H35N/c1-5-13-28(14-6-2)41(4)31-17-10-19-33-37(31)40-38-32(41)18-11-21-35(38)43-36-22-12-20-34(39(36)40)42(33,29-15-8-7-9-16-29)30-25-23-27(3)24-26-30/h5-23,25-27H,1,24H2,2-4H3/b14-6-,28-13+
InChIKeyKPWJNHMFTDXJLY-HHCHABHLSA-N
MW553.75 g/mol
LogP10.53
Rot. Bonds5

About 14-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-methyl-22-(4-methylcyclohexa-1,5-dien-1-yl)-22-phenyl-8-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9,11,13(21),15(20),16,18-decaene

14-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-methyl-22-(4-methylcyclohexa-1,5-dien-1-yl)-22-phenyl-8-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9,11,13(21),15(20),16,18-decaene (PubChem CID 143982100) has the molecular formula C42H35N and a molecular weight of 553.75 g/mol. Its IUPAC name is 14-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-methyl-22-(4-methylcyclohexa-1,5-dien-1-yl)-22-phenyl-8-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9,11,13(21),15(20),16,18-decaene.

Molecular Properties

Compound Name14-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-methyl-22-(4-methylcyclohexa-1,5-dien-1-yl)-22-phenyl-8-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9,11,13(21),15(20),16,18-decaene
PubChem CID143982100
Molecular FormulaC42H35N
Molecular Weight553.75 g/mol
Exact Mass553.28
IUPAC Name14-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-methyl-22-(4-methylcyclohexa-1,5-dien-1-yl)-22-phenyl-8-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9,11,13(21),15(20),16,18-decaene
SMILESC=C/C=C(\C=C/C)C1(C)c2cccc3c2-c2c4c1cccc4nc1cccc(c21)C3(C1=CCC(C)C=C1)c1ccccc1
InChIInChI=1S/C42H35N/c1-5-13-28(14-6-2)41(4)31-17-10-19-33-37(31)40-38-32(41)18-11-21-35(38)43-36-22-12-20-34(39(36)40)42(33,29-15-8-7-9-16-29)30-25-23-27(3)24-26-30/h5-23,25-27H,1,24H2,2-4H3/b14-6-,28-13+
InChIKeyKPWJNHMFTDXJLY-HHCHABHLSA-N
XLogP10.53
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.75
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 14-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-methyl-22-(4-methylcyclohexa-1,5-dien-1-yl)-22-phenyl-8-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9,11,13(21),15(20),16,18-decaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 14-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-methyl-22-(4-methylcyclohexa-1,5-dien-1-yl)-22-phenyl-8-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9,11,13(21),15(20),16,18-decaene?
The IUPAC name of 14-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-methyl-22-(4-methylcyclohexa-1,5-dien-1-yl)-22-phenyl-8-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9,11,13(21),15(20),16,18-decaene (CID 143982100) is 14-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-methyl-22-(4-methylcyclohexa-1,5-dien-1-yl)-22-phenyl-8-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9,11,13(21),15(20),16,18-decaene.
What is the SMILES notation for 14-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-methyl-22-(4-methylcyclohexa-1,5-dien-1-yl)-22-phenyl-8-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9,11,13(21),15(20),16,18-decaene?
The canonical SMILES for 14-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-methyl-22-(4-methylcyclohexa-1,5-dien-1-yl)-22-phenyl-8-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9,11,13(21),15(20),16,18-decaene is C=C/C=C(\C=C/C)C1(C)c2cccc3c2-c2c4c1cccc4nc1cccc(c21)C3(C1=CCC(C)C=C1)c1ccccc1.
What is the InChIKey of 14-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-methyl-22-(4-methylcyclohexa-1,5-dien-1-yl)-22-phenyl-8-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9,11,13(21),15(20),16,18-decaene?
The InChIKey is KPWJNHMFTDXJLY-HHCHABHLSA-N. The full InChI is InChI=1S/C42H35N/c1-5-13-28(14-6-2)41(4)31-17-10-19-33-37(31)40-38-32(41)18-11-21-35(38)43-36-22-12-20-34(39(36)40)42(33,29-15-8-7-9-16-29)30-25-23-27(3)24-26-30/h5-23,25-27H,1,24H2,2-4H3/b14-6-,28-13+.
What are the key properties of 14-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-methyl-22-(4-methylcyclohexa-1,5-dien-1-yl)-22-phenyl-8-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9,11,13(21),15(20),16,18-decaene?
14-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-methyl-22-(4-methylcyclohexa-1,5-dien-1-yl)-22-phenyl-8-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9,11,13(21),15(20),16,18-decaene has a molecular weight of 553.75 g/mol, XLogP of 10.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-14-methyl-22-(4-methylcyclohexa-1,5-dien-1-yl)-22-phenyl-8-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,3,5,7,9,11,13(21),15(20),16,18-decaene is sourced from PubChem (CID 143982100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).