2-[4-[3-buta-1,3-dienyl-4-(3-phenyl-7,8-dihydronaphthalen-2-yl)-4a,8a-dihydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene

C51H46 — CID 90774554

IUPAC2-[4-[3-buta-1,3-dienyl-4-(3-phenyl-7,8-dihydronaphthalen-2-yl)-4a,8a-dihydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene
SMILESC=CC=CC1=C(c2cc3c(cc2-c2ccccc2)C=CCC3)C2C=CC=CC2C(C2=CC=C(C3=CC=C4c5ccccc5C(C)(C)C4C3)CC2)=C1
InChIInChI=1S/C51H46/c1-4-5-15-40-32-45(36-26-24-34(25-27-36)39-28-29-43-42-21-13-14-23-48(42)51(2,3)49(43)33-39)41-20-11-12-22-44(41)50(40)47-31-38-19-10-9-18-37(38)30-46(47)35-16-7-6-8-17-35/h4-9,11-18,20-24,26,28-32,41,44,49H,1,10,19,25,27,33H2,2-3H3
InChIKeyMAGCRGQTSVZBDB-UHFFFAOYSA-N
MW658.93 g/mol
LogP13.07
Rot. Bonds6

About 2-[4-[3-buta-1,3-dienyl-4-(3-phenyl-7,8-dihydronaphthalen-2-yl)-4a,8a-dihydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene

2-[4-[3-buta-1,3-dienyl-4-(3-phenyl-7,8-dihydronaphthalen-2-yl)-4a,8a-dihydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene (PubChem CID 90774554) has the molecular formula C51H46 and a molecular weight of 658.93 g/mol. Its IUPAC name is 2-[4-[3-buta-1,3-dienyl-4-(3-phenyl-7,8-dihydronaphthalen-2-yl)-4a,8a-dihydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene.

Molecular Properties

Compound Name2-[4-[3-buta-1,3-dienyl-4-(3-phenyl-7,8-dihydronaphthalen-2-yl)-4a,8a-dihydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene
PubChem CID90774554
Molecular FormulaC51H46
Molecular Weight658.93 g/mol
Exact Mass658.36
IUPAC Name2-[4-[3-buta-1,3-dienyl-4-(3-phenyl-7,8-dihydronaphthalen-2-yl)-4a,8a-dihydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene
SMILESC=CC=CC1=C(c2cc3c(cc2-c2ccccc2)C=CCC3)C2C=CC=CC2C(C2=CC=C(C3=CC=C4c5ccccc5C(C)(C)C4C3)CC2)=C1
InChIInChI=1S/C51H46/c1-4-5-15-40-32-45(36-26-24-34(25-27-36)39-28-29-43-42-21-13-14-23-48(42)51(2,3)49(43)33-39)41-20-11-12-22-44(41)50(40)47-31-38-19-10-9-18-37(38)30-46(47)35-16-7-6-8-17-35/h4-9,11-18,20-24,26,28-32,41,44,49H,1,10,19,25,27,33H2,2-3H3
InChIKeyMAGCRGQTSVZBDB-UHFFFAOYSA-N
XLogP13.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.93
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[4-[3-buta-1,3-dienyl-4-(3-phenyl-7,8-dihydronaphthalen-2-yl)-4a,8a-dihydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene with MolForge

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Related Compounds

2-(4a,8a-dihydronaphthalen-1-yl)-9,9-dimethyl-1,9a-dihydrofluorene
CID 123963196
9-[4-[4-[10-(9,9-dimethylfluoren-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4a,8a-dihydronaphthalen-1-yl]-10-phenylanthracene
CID 91600105
8-(10-cyclohexa-1,3-dien-1-yl-4a,9a-dihydroanthracen-9-yl)-2-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6,6,12,12-tetramethyl-1,9,10,12a-tetrahydroindeno[1,2-b]fluorene
CID 90843034
2-[(8aR)-4-iodo-1,7,8,8a-tetrahydronaphthalen-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene
CID 70994381
3-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-6,12-bis(9,9-dimethyl-1,2-dihydrofluoren-2-yl)-4b,10b-dihydrochrysene
CID 90753880
6-(1,2-dihydronaphthalen-1-yl)-8-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-12-(1,2,5,6-tetrahydronaphthalen-1-yl)-1,9,10,12a-tetrahydrochrysene
CID 90732347
9-(1,7,8,8a-tetrahydronaphthalen-2-yl)-10-[4-[10-(7,8-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracene
CID 123757413
6,12-bis(1,7,8,8a-tetrahydronaphthalen-1-yl)-3-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-1,9a-dihydrofluoren-2-yl]-1,2,4b,10,10a,10b-hexahydrochrysene
CID 90718313
N-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-N-[3-[4-[7-[4-[3-(N-(9,9-dimethylfluoren-2-yl)-3,5-diphenylanilino)phenyl]phenyl]-9,9-dimethyl-1,9a-dihydrofluoren-2-yl]phenyl]phenyl]-9,9-dimethylfluoren-2-amine
CID 89356006
5-N-(9,9-dimethyl-1,9a-dihydrofluoren-2-yl)-2-N,5-N,11,11-tetraphenyl-2-N-(4-phenylphenyl)-5a,9a-dihydrobenzo[b]fluorene-2,5-diamine
CID 134442883
benzene;N-(4-dibenzofuran-2-ylcyclohexa-1,3-dien-1-yl)-N-methylspiro[6,7-dihydrobenzo[b]fluorene-11,9'-fluorene]-2'-amine;ethane
CID 145138018
CID 145141140
CID 145141140

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-buta-1,3-dienyl-4-(3-phenyl-7,8-dihydronaphthalen-2-yl)-4a,8a-dihydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene?
The IUPAC name of 2-[4-[3-buta-1,3-dienyl-4-(3-phenyl-7,8-dihydronaphthalen-2-yl)-4a,8a-dihydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene (CID 90774554) is 2-[4-[3-buta-1,3-dienyl-4-(3-phenyl-7,8-dihydronaphthalen-2-yl)-4a,8a-dihydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene.
What is the SMILES notation for 2-[4-[3-buta-1,3-dienyl-4-(3-phenyl-7,8-dihydronaphthalen-2-yl)-4a,8a-dihydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene?
The canonical SMILES for 2-[4-[3-buta-1,3-dienyl-4-(3-phenyl-7,8-dihydronaphthalen-2-yl)-4a,8a-dihydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene is C=CC=CC1=C(c2cc3c(cc2-c2ccccc2)C=CCC3)C2C=CC=CC2C(C2=CC=C(C3=CC=C4c5ccccc5C(C)(C)C4C3)CC2)=C1.
What is the InChIKey of 2-[4-[3-buta-1,3-dienyl-4-(3-phenyl-7,8-dihydronaphthalen-2-yl)-4a,8a-dihydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene?
The InChIKey is MAGCRGQTSVZBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H46/c1-4-5-15-40-32-45(36-26-24-34(25-27-36)39-28-29-43-42-21-13-14-23-48(42)51(2,3)49(43)33-39)41-20-11-12-22-44(41)50(40)47-31-38-19-10-9-18-37(38)30-46(47)35-16-7-6-8-17-35/h4-9,11-18,20-24,26,28-32,41,44,49H,1,10,19,25,27,33H2,2-3H3.
What are the key properties of 2-[4-[3-buta-1,3-dienyl-4-(3-phenyl-7,8-dihydronaphthalen-2-yl)-4a,8a-dihydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene?
2-[4-[3-buta-1,3-dienyl-4-(3-phenyl-7,8-dihydronaphthalen-2-yl)-4a,8a-dihydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene has a molecular weight of 658.93 g/mol, XLogP of 13.07, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-buta-1,3-dienyl-4-(3-phenyl-7,8-dihydronaphthalen-2-yl)-4a,8a-dihydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]-9,9-dimethyl-1,9a-dihydrofluorene is sourced from PubChem (CID 90774554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).