N-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethyl-N-[4-(9-phenyl-1,2,3,4b,5,6,8a,9a-octahydrocarbazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrofluoren-2-amine

C51H60N2 — CID 129054587

IUPACN-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethyl-N-[4-(9-phenyl-1,2,3,4b,5,6,8a,9a-octahydrocarbazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrofluoren-2-amine
SMILESCC1(C)C2CC(N(C3=CCC(C4C=C5C6CCC=CC6N(c6ccccc6)C5CC4)C=C3)C3=CC=C(C4=CCCC=C4)CC3)=CC=C2C2CCCCC21
InChIInChI=1S/C51H60N2/c1-51(2)47-19-11-9-17-43(47)44-31-30-42(34-48(44)51)52(40-26-21-36(22-27-40)35-13-5-3-6-14-35)41-28-23-37(24-29-41)38-25-32-50-46(33-38)45-18-10-12-20-49(45)53(50)39-15-7-4-8-16-39/h4-5,7-8,12-16,20-21,23,26,28-31,33,37-38,43,45,47-50H,3,6,9-11,17-19,22,24-25,27,32,34H2,1-2H3
InChIKeyRZIMZWMJFXWFQY-UHFFFAOYSA-N
MW701.06 g/mol
LogP12.87
Rot. Bonds6

About N-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethyl-N-[4-(9-phenyl-1,2,3,4b,5,6,8a,9a-octahydrocarbazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrofluoren-2-amine

N-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethyl-N-[4-(9-phenyl-1,2,3,4b,5,6,8a,9a-octahydrocarbazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrofluoren-2-amine (PubChem CID 129054587) has the molecular formula C51H60N2 and a molecular weight of 701.06 g/mol. Its IUPAC name is N-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethyl-N-[4-(9-phenyl-1,2,3,4b,5,6,8a,9a-octahydrocarbazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrofluoren-2-amine.

Molecular Properties

Compound NameN-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethyl-N-[4-(9-phenyl-1,2,3,4b,5,6,8a,9a-octahydrocarbazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrofluoren-2-amine
PubChem CID129054587
Molecular FormulaC51H60N2
Molecular Weight701.06 g/mol
Exact Mass700.48
IUPAC NameN-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethyl-N-[4-(9-phenyl-1,2,3,4b,5,6,8a,9a-octahydrocarbazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrofluoren-2-amine
SMILESCC1(C)C2CC(N(C3=CCC(C4C=C5C6CCC=CC6N(c6ccccc6)C5CC4)C=C3)C3=CC=C(C4=CCCC=C4)CC3)=CC=C2C2CCCCC21
InChIInChI=1S/C51H60N2/c1-51(2)47-19-11-9-17-43(47)44-31-30-42(34-48(44)51)52(40-26-21-36(22-27-40)35-13-5-3-6-14-35)41-28-23-37(24-29-41)38-25-32-50-46(33-38)45-18-10-12-20-49(45)53(50)39-15-7-4-8-16-39/h4-5,7-8,12-16,20-21,23,26,28-31,33,37-38,43,45,47-50H,3,6,9-11,17-19,22,24-25,27,32,34H2,1-2H3
InChIKeyRZIMZWMJFXWFQY-UHFFFAOYSA-N
XLogP12.87
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.06
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethyl-N-[4-(9-phenyl-1,2,3,4b,5,6,8a,9a-octahydrocarbazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrofluoren-2-amine with MolForge

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Related Compounds

1-N-cyclohexa-1,5-dien-1-yl-1-N,4-N-diphenyl-4-N-[4-[4-(N-[4-(N-phenylanilino)phenyl]anilino)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]benzene-1,4-diamine
CID 71017943
4-cyclohexa-1,5-dien-1-yl-N-(4-cyclohexa-2,4-dien-1-ylphenyl)-10,10-dimethyl-N-[4-(9-phenylcarbazol-3-yl)cyclohexa-1,3-dien-1-yl]-5,9a-dihydro-4bH-benzo[a]azulen-7-amine
CID 138723851
N-cyclohexa-1,5-dien-1-yl-4-[4-(N-(4-cyclohexa-1,5-dien-1-ylphenyl)anilino)cyclohexa-1,3-dien-1-yl]-N-(4-phenylphenyl)aniline
CID 90939241
(6aS)-5-[4-[2-cyclohexa-1,5-dien-1-yl-4-[4-(3,4-dihydrocarbazol-9-yl)cyclohexa-2,4-dien-1-yl]-4,5-dihydropyrimidin-6-yl]cyclohexa-1,3-dien-1-yl]-6a-methyl-6b,7,8,10a-tetrahydro-6H-[1]benzothiolo[3,2-c]isoquinoline
CID 163992140
N-(9,9-dimethyl-1,5,6,9a-tetrahydrofluoren-2-yl)-N-[4-(4-methylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]spiro[3,4-dihydrofluorene-9,9'-4,4a,4b,7,8,8a-hexahydrofluorene]-2'-amine
CID 170003790
N-[4-(9-cyclohex-3-en-1-ylcarbazol-3-yl)phenyl]-N-(9,9-dimethyl-1,4b,5,6,8a,9a-hexahydrofluoren-2-yl)-9,9-dimethyl-4b,7,8,8a-tetrahydrofluoren-2-amine
CID 170041744
N-cyclohexa-1,5-dien-1-yl-N-(4-methylcyclohexa-1,3-dien-1-yl)aniline
CID 71051952
9-(3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[9-[4-(5-cyclohexa-2,4-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,5,6,7,8,9a-octahydrocarbazol-2-yl]-1,2,4b,5,6,8a-hexahydrocarbazole
CID 167154564
2-N-cyclohexa-1,5-dien-1-yl-9,9-dimethyl-2-N,7-N,7-N-triphenyl-9a,10-dihydro-4aH-acridine-2,7-diamine
CID 156533410
3-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-3-N-[4-[4-(N-(4-cyclopenta-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylanilino)-6-methylcyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-5-methyl-1-N,1-N-diphenylcyclohexa-1,3-diene-1,3-diamine
CID 167023127
N-phenyl-4-[4-(9-phenylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]cyclohexa-1,3-dien-1-yl]aniline
CID 166723421
4-[4-(3-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,2-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]-N-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
CID 166953662

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethyl-N-[4-(9-phenyl-1,2,3,4b,5,6,8a,9a-octahydrocarbazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrofluoren-2-amine?
The IUPAC name of N-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethyl-N-[4-(9-phenyl-1,2,3,4b,5,6,8a,9a-octahydrocarbazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrofluoren-2-amine (CID 129054587) is N-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethyl-N-[4-(9-phenyl-1,2,3,4b,5,6,8a,9a-octahydrocarbazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrofluoren-2-amine.
What is the SMILES notation for N-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethyl-N-[4-(9-phenyl-1,2,3,4b,5,6,8a,9a-octahydrocarbazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrofluoren-2-amine?
The canonical SMILES for N-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethyl-N-[4-(9-phenyl-1,2,3,4b,5,6,8a,9a-octahydrocarbazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrofluoren-2-amine is CC1(C)C2CC(N(C3=CCC(C4C=C5C6CCC=CC6N(c6ccccc6)C5CC4)C=C3)C3=CC=C(C4=CCCC=C4)CC3)=CC=C2C2CCCCC21.
What is the InChIKey of N-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethyl-N-[4-(9-phenyl-1,2,3,4b,5,6,8a,9a-octahydrocarbazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrofluoren-2-amine?
The InChIKey is RZIMZWMJFXWFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60N2/c1-51(2)47-19-11-9-17-43(47)44-31-30-42(34-48(44)51)52(40-26-21-36(22-27-40)35-13-5-3-6-14-35)41-28-23-37(24-29-41)38-25-32-50-46(33-38)45-18-10-12-20-49(45)53(50)39-15-7-4-8-16-39/h4-5,7-8,12-16,20-21,23,26,28-31,33,37-38,43,45,47-50H,3,6,9-11,17-19,22,24-25,27,32,34H2,1-2H3.
What are the key properties of N-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethyl-N-[4-(9-phenyl-1,2,3,4b,5,6,8a,9a-octahydrocarbazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrofluoren-2-amine?
N-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethyl-N-[4-(9-phenyl-1,2,3,4b,5,6,8a,9a-octahydrocarbazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrofluoren-2-amine has a molecular weight of 701.06 g/mol, XLogP of 12.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethyl-N-[4-(9-phenyl-1,2,3,4b,5,6,8a,9a-octahydrocarbazol-3-yl)cyclohexa-1,5-dien-1-yl]-1,4b,5,6,7,8,8a,9a-octahydrofluoren-2-amine is sourced from PubChem (CID 129054587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).