2-cyclohex-2-en-1-yl-4-[4-[7-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-6-phenyl-1,3-diazinane

C47H58N2 — CID 130349562

IUPAC2-cyclohex-2-en-1-yl-4-[4-[7-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-6-phenyl-1,3-diazinane
SMILESCC1(C)C2=C(C=CCC2)C2=C1CC(C1=CC3=C(C4=CC=C(C5CC(c6ccccc6)NC(C6C=CCCC6)N5)CC4)CCCC3CC1)CC2
InChIInChI=1S/C47H58N2/c1-47(2)42-19-10-9-17-39(42)40-27-26-37(29-43(40)47)36-25-22-31-16-11-18-38(41(31)28-36)32-20-23-34(24-21-32)45-30-44(33-12-5-3-6-13-33)48-46(49-45)35-14-7-4-8-15-35/h3,5-7,9,12-14,17,20,23,28,31,35,37,44-46,48-49H,4,8,10-11,15-16,18-19,21-22,24-27,29-30H2,1-2H3
InChIKeyJONNARWCJQGBKR-UHFFFAOYSA-N
MW651.00 g/mol
LogP11.61
Rot. Bonds5

About 2-cyclohex-2-en-1-yl-4-[4-[7-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-6-phenyl-1,3-diazinane

2-cyclohex-2-en-1-yl-4-[4-[7-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-6-phenyl-1,3-diazinane (PubChem CID 130349562) has the molecular formula C47H58N2 and a molecular weight of 651.00 g/mol. Its IUPAC name is 2-cyclohex-2-en-1-yl-4-[4-[7-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-6-phenyl-1,3-diazinane.

Molecular Properties

Compound Name2-cyclohex-2-en-1-yl-4-[4-[7-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-6-phenyl-1,3-diazinane
PubChem CID130349562
Molecular FormulaC47H58N2
Molecular Weight651.00 g/mol
Exact Mass650.46
IUPAC Name2-cyclohex-2-en-1-yl-4-[4-[7-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-6-phenyl-1,3-diazinane
SMILESCC1(C)C2=C(C=CCC2)C2=C1CC(C1=CC3=C(C4=CC=C(C5CC(c6ccccc6)NC(C6C=CCCC6)N5)CC4)CCCC3CC1)CC2
InChIInChI=1S/C47H58N2/c1-47(2)42-19-10-9-17-39(42)40-27-26-37(29-43(40)47)36-25-22-31-16-11-18-38(41(31)28-36)32-20-23-34(24-21-32)45-30-44(33-12-5-3-6-13-33)48-46(49-45)35-14-7-4-8-15-35/h3,5-7,9,12-14,17,20,23,28,31,35,37,44-46,48-49H,4,8,10-11,15-16,18-19,21-22,24-27,29-30H2,1-2H3
InChIKeyJONNARWCJQGBKR-UHFFFAOYSA-N
XLogP11.61
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.00
LogP ≤ 511.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-cyclohex-2-en-1-yl-4-[4-[7-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-6-phenyl-1,3-diazinane with MolForge

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Related Compounds

2,4-di(cyclohexa-1,3-dien-1-yl)-6-[5-[3-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-2-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-1,3,5-triazinane
CID 165020970
4a-methyl-3,4,9,9a-tetrahydrocarbazole
CID 163544373
9-(4,6-diphenyl-1,3-diaza-5-azanidacyclohex-2-yl)-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene
CID 163950045
4-[5-(4a,7,8,12,12a,12b-hexahydrotriphenylen-2-yl)cyclohexa-2,4-dien-1-yl]-2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 170065918
2-cyclohexa-2,4-dien-1-yl-7-[3-[3-[5-cyclohexa-2,4-dien-1-yl-7-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-methyl-4,5-dihydro-1H-azepin-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]-1-cyclopent-2-en-1-yl-4-methylidene-6-phenyl-10,11-dihydrobenzo[a]quinolizine
CID 155029604
12-cyclohexa-1,3-dien-1-yl-8-[5-(4-cyclohex-2-en-1-yl-6-phenyl-1,3,5-triazinan-3-ium-2-ylidene)-3-[2,6-di(cyclohexa-1,3-dien-1-yl)phenyl]-3,4-dihydro-2H-pyridin-6-yl]-4a-methyl-4,6a,6b,9,10,10a,11a,12a-octahydro-1H-[1]benzothiolo[2,3-a]carbazole
CID 163742640
12,12-dimethyl-2,4a,5,5a,10,11,12b,12c-octahydro-1H-indeno[1,2-c]carbazole
CID 139550708
14,14-dimethyl-9-[4-(4-phenylphenyl)-1,2,3,4-tetrahydroquinazolin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaene
CID 145064314
4-[9,9-dimethyl-7-[4-(N-phenylanilino)phenyl]-1,2,3,4-tetrahydrofluoren-2-yl]-N,N-diphenylaniline
CID 91388794
9,9-dimethyl-6-[2-(2-methylphenyl)phenyl]-1,2,5,6-tetrahydrofluorene
CID 156826986
12-cyclohexa-1,3-dien-1-yl-10-[2-(6-cyclohexa-1,3-dien-1-yl-4-methyl-4-phenyl-1,3,5-triazinan-2-yl)-4-(5-cyclohex-2-en-1-yl-4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-4,4a,6a,9,10,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole
CID 163642852
9-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-(4-cyclohexylcyclohexa-1,3-dien-1-yl)carbazole
CID 129022093

Frequently Asked Questions

What is the IUPAC name of 2-cyclohex-2-en-1-yl-4-[4-[7-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-6-phenyl-1,3-diazinane?
The IUPAC name of 2-cyclohex-2-en-1-yl-4-[4-[7-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-6-phenyl-1,3-diazinane (CID 130349562) is 2-cyclohex-2-en-1-yl-4-[4-[7-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-6-phenyl-1,3-diazinane.
What is the SMILES notation for 2-cyclohex-2-en-1-yl-4-[4-[7-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-6-phenyl-1,3-diazinane?
The canonical SMILES for 2-cyclohex-2-en-1-yl-4-[4-[7-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-6-phenyl-1,3-diazinane is CC1(C)C2=C(C=CCC2)C2=C1CC(C1=CC3=C(C4=CC=C(C5CC(c6ccccc6)NC(C6C=CCCC6)N5)CC4)CCCC3CC1)CC2.
What is the InChIKey of 2-cyclohex-2-en-1-yl-4-[4-[7-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-6-phenyl-1,3-diazinane?
The InChIKey is JONNARWCJQGBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58N2/c1-47(2)42-19-10-9-17-39(42)40-27-26-37(29-43(40)47)36-25-22-31-16-11-18-38(41(31)28-36)32-20-23-34(24-21-32)45-30-44(33-12-5-3-6-13-33)48-46(49-45)35-14-7-4-8-15-35/h3,5-7,9,12-14,17,20,23,28,31,35,37,44-46,48-49H,4,8,10-11,15-16,18-19,21-22,24-27,29-30H2,1-2H3.
What are the key properties of 2-cyclohex-2-en-1-yl-4-[4-[7-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-6-phenyl-1,3-diazinane?
2-cyclohex-2-en-1-yl-4-[4-[7-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-6-phenyl-1,3-diazinane has a molecular weight of 651.00 g/mol, XLogP of 11.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohex-2-en-1-yl-4-[4-[7-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-6-phenyl-1,3-diazinane is sourced from PubChem (CID 130349562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).