N-[2-[5-[9-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-2,3-dihydropyridin-2-yl)-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-2-ethylphenyl]cyclohexa-1,5-dien-1-yl]-9,9-dimethyl-2,3,4b,8a-tetrahydrofluoren-3-amine

C58H61N3 — CID 146658692

IUPACN-[2-[5-[9-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-2,3-dihydropyridin-2-yl)-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-2-ethylphenyl]cyclohexa-1,5-dien-1-yl]-9,9-dimethyl-2,3,4b,8a-tetrahydrofluoren-3-amine
SMILESCCc1ccc(C2C=C3C(=CC2)N(C2CC(C4=CCCC=C4)=CC(c4ccccc4)=N2)C2C=CCCC32)cc1C1=C(NC2C=C3C(=CC2)C(C)(C)C2C=CC=CC32)C=CCC1
InChIInChI=1S/C58H61N3/c1-4-38-27-28-41(33-48(38)46-22-12-15-25-53(46)59-44-30-31-52-49(37-44)45-21-11-14-24-51(45)58(52,2)3)42-29-32-56-50(34-42)47-23-13-16-26-55(47)61(56)57-36-43(39-17-7-5-8-18-39)35-54(60-57)40-19-9-6-10-20-40/h6-7,9-11,14-21,24-28,31-35,37,42,44-45,47,51,55,57,59H,4-5,8,12-13,22-23,29-30,36H2,1-3H3
InChIKeyDVTCXXBSCPJYQE-UHFFFAOYSA-N
MW800.15 g/mol
LogP13.29
Rot. Bonds8

About N-[2-[5-[9-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-2,3-dihydropyridin-2-yl)-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-2-ethylphenyl]cyclohexa-1,5-dien-1-yl]-9,9-dimethyl-2,3,4b,8a-tetrahydrofluoren-3-amine

N-[2-[5-[9-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-2,3-dihydropyridin-2-yl)-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-2-ethylphenyl]cyclohexa-1,5-dien-1-yl]-9,9-dimethyl-2,3,4b,8a-tetrahydrofluoren-3-amine (PubChem CID 146658692) has the molecular formula C58H61N3 and a molecular weight of 800.15 g/mol. Its IUPAC name is N-[2-[5-[9-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-2,3-dihydropyridin-2-yl)-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-2-ethylphenyl]cyclohexa-1,5-dien-1-yl]-9,9-dimethyl-2,3,4b,8a-tetrahydrofluoren-3-amine.

Molecular Properties

Compound NameN-[2-[5-[9-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-2,3-dihydropyridin-2-yl)-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-2-ethylphenyl]cyclohexa-1,5-dien-1-yl]-9,9-dimethyl-2,3,4b,8a-tetrahydrofluoren-3-amine
PubChem CID146658692
Molecular FormulaC58H61N3
Molecular Weight800.15 g/mol
Exact Mass799.49
IUPAC NameN-[2-[5-[9-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-2,3-dihydropyridin-2-yl)-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-2-ethylphenyl]cyclohexa-1,5-dien-1-yl]-9,9-dimethyl-2,3,4b,8a-tetrahydrofluoren-3-amine
SMILESCCc1ccc(C2C=C3C(=CC2)N(C2CC(C4=CCCC=C4)=CC(c4ccccc4)=N2)C2C=CCCC32)cc1C1=C(NC2C=C3C(=CC2)C(C)(C)C2C=CC=CC32)C=CCC1
InChIInChI=1S/C58H61N3/c1-4-38-27-28-41(33-48(38)46-22-12-15-25-53(46)59-44-30-31-52-49(37-44)45-21-11-14-24-51(45)58(52,2)3)42-29-32-56-50(34-42)47-23-13-16-26-55(47)61(56)57-36-43(39-17-7-5-8-18-39)35-54(60-57)40-19-9-6-10-20-40/h6-7,9-11,14-21,24-28,31-35,37,42,44-45,47,51,55,57,59H,4-5,8,12-13,22-23,29-30,36H2,1-3H3
InChIKeyDVTCXXBSCPJYQE-UHFFFAOYSA-N
XLogP13.29
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.15
LogP ≤ 513.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-[5-[9-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-2,3-dihydropyridin-2-yl)-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-2-ethylphenyl]cyclohexa-1,5-dien-1-yl]-9,9-dimethyl-2,3,4b,8a-tetrahydrofluoren-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[9-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-2,3-dihydropyridin-2-yl)-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-2-ethylphenyl]cyclohexa-1,5-dien-1-yl]-9,9-dimethyl-2,3,4b,8a-tetrahydrofluoren-3-amine?
The IUPAC name of N-[2-[5-[9-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-2,3-dihydropyridin-2-yl)-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-2-ethylphenyl]cyclohexa-1,5-dien-1-yl]-9,9-dimethyl-2,3,4b,8a-tetrahydrofluoren-3-amine (CID 146658692) is N-[2-[5-[9-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-2,3-dihydropyridin-2-yl)-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-2-ethylphenyl]cyclohexa-1,5-dien-1-yl]-9,9-dimethyl-2,3,4b,8a-tetrahydrofluoren-3-amine.
What is the SMILES notation for N-[2-[5-[9-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-2,3-dihydropyridin-2-yl)-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-2-ethylphenyl]cyclohexa-1,5-dien-1-yl]-9,9-dimethyl-2,3,4b,8a-tetrahydrofluoren-3-amine?
The canonical SMILES for N-[2-[5-[9-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-2,3-dihydropyridin-2-yl)-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-2-ethylphenyl]cyclohexa-1,5-dien-1-yl]-9,9-dimethyl-2,3,4b,8a-tetrahydrofluoren-3-amine is CCc1ccc(C2C=C3C(=CC2)N(C2CC(C4=CCCC=C4)=CC(c4ccccc4)=N2)C2C=CCCC32)cc1C1=C(NC2C=C3C(=CC2)C(C)(C)C2C=CC=CC32)C=CCC1.
What is the InChIKey of N-[2-[5-[9-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-2,3-dihydropyridin-2-yl)-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-2-ethylphenyl]cyclohexa-1,5-dien-1-yl]-9,9-dimethyl-2,3,4b,8a-tetrahydrofluoren-3-amine?
The InChIKey is DVTCXXBSCPJYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H61N3/c1-4-38-27-28-41(33-48(38)46-22-12-15-25-53(46)59-44-30-31-52-49(37-44)45-21-11-14-24-51(45)58(52,2)3)42-29-32-56-50(34-42)47-23-13-16-26-55(47)61(56)57-36-43(39-17-7-5-8-18-39)35-54(60-57)40-19-9-6-10-20-40/h6-7,9-11,14-21,24-28,31-35,37,42,44-45,47,51,55,57,59H,4-5,8,12-13,22-23,29-30,36H2,1-3H3.
What are the key properties of N-[2-[5-[9-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-2,3-dihydropyridin-2-yl)-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-2-ethylphenyl]cyclohexa-1,5-dien-1-yl]-9,9-dimethyl-2,3,4b,8a-tetrahydrofluoren-3-amine?
N-[2-[5-[9-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-2,3-dihydropyridin-2-yl)-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-2-ethylphenyl]cyclohexa-1,5-dien-1-yl]-9,9-dimethyl-2,3,4b,8a-tetrahydrofluoren-3-amine has a molecular weight of 800.15 g/mol, XLogP of 13.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[9-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-2,3-dihydropyridin-2-yl)-2,3,4b,5,6,8a-hexahydrocarbazol-3-yl]-2-ethylphenyl]cyclohexa-1,5-dien-1-yl]-9,9-dimethyl-2,3,4b,8a-tetrahydrofluoren-3-amine is sourced from PubChem (CID 146658692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).