12-methyl-N-(4-propan-2-ylphenyl)-N-[(12Z)-6-tricyclo[7.4.2.02,7]pentadeca-2(7),3,5,12-tetraen-14-ynyl]-1,2-dihydrochrysen-6-amine

C43H39N — CID 174298975

IUPAC12-methyl-N-(4-propan-2-ylphenyl)-N-[(12Z)-6-tricyclo[7.4.2.02,7]pentadeca-2(7),3,5,12-tetraen-14-ynyl]-1,2-dihydrochrysen-6-amine
SMILESCc1cc2c(cc(N(c3ccc(C(C)C)cc3)c3cccc4c3CC3C#CC4/C=C\CC3)c3ccccc32)c2c1CCC=C2
InChIInChI=1S/C43H39N/c1-28(2)31-21-23-33(24-22-31)44(42-18-10-17-35-32-12-5-4-11-30(19-20-32)26-41(35)42)43-27-40-36-14-7-6-13-34(36)29(3)25-39(40)37-15-8-9-16-38(37)43/h5,7-10,12,14-18,21-25,27-28,30,32H,4,6,11,13,26H2,1-3H3/b12-5-
InChIKeyODCHFKRJEVLGII-XGICHPGQSA-N
MW569.79 g/mol
LogP11.46
Rot. Bonds4

About 12-methyl-N-(4-propan-2-ylphenyl)-N-[(12Z)-6-tricyclo[7.4.2.02,7]pentadeca-2(7),3,5,12-tetraen-14-ynyl]-1,2-dihydrochrysen-6-amine

12-methyl-N-(4-propan-2-ylphenyl)-N-[(12Z)-6-tricyclo[7.4.2.02,7]pentadeca-2(7),3,5,12-tetraen-14-ynyl]-1,2-dihydrochrysen-6-amine (PubChem CID 174298975) has the molecular formula C43H39N and a molecular weight of 569.79 g/mol. Its IUPAC name is 12-methyl-N-(4-propan-2-ylphenyl)-N-[(12Z)-6-tricyclo[7.4.2.02,7]pentadeca-2(7),3,5,12-tetraen-14-ynyl]-1,2-dihydrochrysen-6-amine.

Molecular Properties

Compound Name12-methyl-N-(4-propan-2-ylphenyl)-N-[(12Z)-6-tricyclo[7.4.2.02,7]pentadeca-2(7),3,5,12-tetraen-14-ynyl]-1,2-dihydrochrysen-6-amine
PubChem CID174298975
Molecular FormulaC43H39N
Molecular Weight569.79 g/mol
Exact Mass569.31
IUPAC Name12-methyl-N-(4-propan-2-ylphenyl)-N-[(12Z)-6-tricyclo[7.4.2.02,7]pentadeca-2(7),3,5,12-tetraen-14-ynyl]-1,2-dihydrochrysen-6-amine
SMILESCc1cc2c(cc(N(c3ccc(C(C)C)cc3)c3cccc4c3CC3C#CC4/C=C\CC3)c3ccccc32)c2c1CCC=C2
InChIInChI=1S/C43H39N/c1-28(2)31-21-23-33(24-22-31)44(42-18-10-17-35-32-12-5-4-11-30(19-20-32)26-41(35)42)43-27-40-36-14-7-6-13-34(36)29(3)25-39(40)37-15-8-9-16-38(37)43/h5,7-10,12,14-18,21-25,27-28,30,32H,4,6,11,13,26H2,1-3H3/b12-5-
InChIKeyODCHFKRJEVLGII-XGICHPGQSA-N
XLogP11.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.79
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-N-(4-propan-2-ylphenyl)-N-[(12Z)-6-tricyclo[7.4.2.02,7]pentadeca-2(7),3,5,12-tetraen-14-ynyl]-1,2-dihydrochrysen-6-amine?
The IUPAC name of 12-methyl-N-(4-propan-2-ylphenyl)-N-[(12Z)-6-tricyclo[7.4.2.02,7]pentadeca-2(7),3,5,12-tetraen-14-ynyl]-1,2-dihydrochrysen-6-amine (CID 174298975) is 12-methyl-N-(4-propan-2-ylphenyl)-N-[(12Z)-6-tricyclo[7.4.2.02,7]pentadeca-2(7),3,5,12-tetraen-14-ynyl]-1,2-dihydrochrysen-6-amine.
What is the SMILES notation for 12-methyl-N-(4-propan-2-ylphenyl)-N-[(12Z)-6-tricyclo[7.4.2.02,7]pentadeca-2(7),3,5,12-tetraen-14-ynyl]-1,2-dihydrochrysen-6-amine?
The canonical SMILES for 12-methyl-N-(4-propan-2-ylphenyl)-N-[(12Z)-6-tricyclo[7.4.2.02,7]pentadeca-2(7),3,5,12-tetraen-14-ynyl]-1,2-dihydrochrysen-6-amine is Cc1cc2c(cc(N(c3ccc(C(C)C)cc3)c3cccc4c3CC3C#CC4/C=C\CC3)c3ccccc32)c2c1CCC=C2.
What is the InChIKey of 12-methyl-N-(4-propan-2-ylphenyl)-N-[(12Z)-6-tricyclo[7.4.2.02,7]pentadeca-2(7),3,5,12-tetraen-14-ynyl]-1,2-dihydrochrysen-6-amine?
The InChIKey is ODCHFKRJEVLGII-XGICHPGQSA-N. The full InChI is InChI=1S/C43H39N/c1-28(2)31-21-23-33(24-22-31)44(42-18-10-17-35-32-12-5-4-11-30(19-20-32)26-41(35)42)43-27-40-36-14-7-6-13-34(36)29(3)25-39(40)37-15-8-9-16-38(37)43/h5,7-10,12,14-18,21-25,27-28,30,32H,4,6,11,13,26H2,1-3H3/b12-5-.
What are the key properties of 12-methyl-N-(4-propan-2-ylphenyl)-N-[(12Z)-6-tricyclo[7.4.2.02,7]pentadeca-2(7),3,5,12-tetraen-14-ynyl]-1,2-dihydrochrysen-6-amine?
12-methyl-N-(4-propan-2-ylphenyl)-N-[(12Z)-6-tricyclo[7.4.2.02,7]pentadeca-2(7),3,5,12-tetraen-14-ynyl]-1,2-dihydrochrysen-6-amine has a molecular weight of 569.79 g/mol, XLogP of 11.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-N-(4-propan-2-ylphenyl)-N-[(12Z)-6-tricyclo[7.4.2.02,7]pentadeca-2(7),3,5,12-tetraen-14-ynyl]-1,2-dihydrochrysen-6-amine is sourced from PubChem (CID 174298975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).