N-(6-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydrofluorene-9,9'-4a,9a-dihydrofluorene]-2'-yl-4a,6,7,8,9,9b-hexahydrodibenzofuran-1-amine

C49H53NO — CID 166957335

IUPACN-(6-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydrofluorene-9,9'-4a,9a-dihydrofluorene]-2'-yl-4a,6,7,8,9,9b-hexahydrodibenzofuran-1-amine
SMILESC1=CCC(C2=CCCC=C2N(C2=CC3C(C=C2)c2ccccc2C32C3CCCC=C3C3CCCCC32)C2=CC=CC3OC4=C(CCCC4)C23)C=C1
InChIInChI=1S/C49H53NO/c1-2-15-32(16-3-1)34-17-7-12-25-44(34)50(45-26-14-28-47-48(45)39-21-8-13-27-46(39)51-47)33-29-30-38-37-20-6-11-24-42(37)49(43(38)31-33)40-22-9-4-18-35(40)36-19-5-10-23-41(36)49/h1-3,6,11,14-15,17-18,20,24-26,28-32,36,38,40-41,43,47-48H,4-5,7-10,12-13,16,19,21-23,27H2
InChIKeyFYVZSQTXYXBMTO-UHFFFAOYSA-N
MW671.97 g/mol
LogP11.97
Rot. Bonds4

About N-(6-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydrofluorene-9,9'-4a,9a-dihydrofluorene]-2'-yl-4a,6,7,8,9,9b-hexahydrodibenzofuran-1-amine

N-(6-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydrofluorene-9,9'-4a,9a-dihydrofluorene]-2'-yl-4a,6,7,8,9,9b-hexahydrodibenzofuran-1-amine (PubChem CID 166957335) has the molecular formula C49H53NO and a molecular weight of 671.97 g/mol. Its IUPAC name is N-(6-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydrofluorene-9,9'-4a,9a-dihydrofluorene]-2'-yl-4a,6,7,8,9,9b-hexahydrodibenzofuran-1-amine.

Molecular Properties

Compound NameN-(6-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydrofluorene-9,9'-4a,9a-dihydrofluorene]-2'-yl-4a,6,7,8,9,9b-hexahydrodibenzofuran-1-amine
PubChem CID166957335
Molecular FormulaC49H53NO
Molecular Weight671.97 g/mol
Exact Mass671.41
IUPAC NameN-(6-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydrofluorene-9,9'-4a,9a-dihydrofluorene]-2'-yl-4a,6,7,8,9,9b-hexahydrodibenzofuran-1-amine
SMILESC1=CCC(C2=CCCC=C2N(C2=CC3C(C=C2)c2ccccc2C32C3CCCC=C3C3CCCCC32)C2=CC=CC3OC4=C(CCCC4)C23)C=C1
InChIInChI=1S/C49H53NO/c1-2-15-32(16-3-1)34-17-7-12-25-44(34)50(45-26-14-28-47-48(45)39-21-8-13-27-46(39)51-47)33-29-30-38-37-20-6-11-24-42(37)49(43(38)31-33)40-22-9-4-18-35(40)36-19-5-10-23-41(36)49/h1-3,6,11,14-15,17-18,20,24-26,28-32,36,38,40-41,43,47-48H,4-5,7-10,12-13,16,19,21-23,27H2
InChIKeyFYVZSQTXYXBMTO-UHFFFAOYSA-N
XLogP11.97
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.97
LogP ≤ 511.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(6-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydrofluorene-9,9'-4a,9a-dihydrofluorene]-2'-yl-4a,6,7,8,9,9b-hexahydrodibenzofuran-1-amine with MolForge

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Related Compounds

N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-N-(9,9-dimethyl-4b,5,8,8a-tetrahydrofluoren-4-yl)-9-(4-methylcyclohexa-1,5-dien-1-yl)-1,2,4a,5,6,7,8,9a-octahydrocarbazol-3-amine
CID 139297214
N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-N-[4-(2-cyclohexa-2,4-dien-1-ylphenyl)-3-phenylcyclohexa-1,5-dien-1-yl]-3,4-diphenylaniline
CID 134194296
N-(4-cyclohexa-2,4-dien-1-ylphenyl)-N-(cyclohexen-1-yl)-2'-[4-(N-cyclohex-3-en-1-ylanilino)cyclohexa-1,3-dien-1-yl]-9,9'-spirobi[fluorene]-4-amine
CID 135217918
N-(6-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[4a,7,8,9a-tetrahydrofluorene-9,9'-fluorene]-2-amine
CID 166864273
2-N-cyclohexa-1,3-dien-1-yl-7-N-cyclohexa-2,4-dien-1-yl-2-N-(3-methylcyclohexa-2,4-dien-1-yl)-7-N-(5-methylcyclohexen-1-yl)spiro[3,4,4a,5,6,9a-hexahydrofluorene-9,9'-4a,9a-dihydrofluorene]-2,7-diamine
CID 163974841
N,N-diphenyl-4a,9b-dihydrodibenzofuran-1-amine
CID 164737748
2-spiro[1,2,3,4,4a,8,8a,9a-octahydrofluorene-9,9'-4b,5,6,7,8,8a-hexahydrofluorene]-3'-yl-8-spiro[4b,5,6,7,8,8a-hexahydrofluorene-9,9'-fluorene]-3-yldibenzothiophene
CID 91020486
N-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylphenyl]-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)phenanthren-9-amine
CID 155416824
N-(4-cyclohexa-1,5-dien-1-yl-6-phenylcyclohexa-1,5-dien-1-yl)-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-6,7-dihydrophenanthren-3-amine
CID 123855546
N-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-spiro[1,2,3,9a-tetrahydrofluorene-9,9'-1,2,4a,9a-tetrahydrofluorene]-2'-yl-1,2,6,7,8,9-hexahydrodibenzofuran-1-amine
CID 166957315
N-(9,9-dimethyl-4,4a,6,7,8,8a-hexahydrofluoren-4-yl)-1,2,4a,5a,9a,9b-hexahydrodibenzofuran-1-amine
CID 139297495
N-[4-(4a,8,9,9b-tetrahydrodibenzothiophen-3-yl)cyclohexa-1,5-dien-1-yl]-N-(6-phenyl-2,3,4,4a,8,9-hexahydrodibenzothiophen-4-yl)-4,4a,5a,9a-tetrahydrodibenzofuran-4-amine
CID 167396396

Frequently Asked Questions

What is the IUPAC name of N-(6-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydrofluorene-9,9'-4a,9a-dihydrofluorene]-2'-yl-4a,6,7,8,9,9b-hexahydrodibenzofuran-1-amine?
The IUPAC name of N-(6-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydrofluorene-9,9'-4a,9a-dihydrofluorene]-2'-yl-4a,6,7,8,9,9b-hexahydrodibenzofuran-1-amine (CID 166957335) is N-(6-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydrofluorene-9,9'-4a,9a-dihydrofluorene]-2'-yl-4a,6,7,8,9,9b-hexahydrodibenzofuran-1-amine.
What is the SMILES notation for N-(6-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydrofluorene-9,9'-4a,9a-dihydrofluorene]-2'-yl-4a,6,7,8,9,9b-hexahydrodibenzofuran-1-amine?
The canonical SMILES for N-(6-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydrofluorene-9,9'-4a,9a-dihydrofluorene]-2'-yl-4a,6,7,8,9,9b-hexahydrodibenzofuran-1-amine is C1=CCC(C2=CCCC=C2N(C2=CC3C(C=C2)c2ccccc2C32C3CCCC=C3C3CCCCC32)C2=CC=CC3OC4=C(CCCC4)C23)C=C1.
What is the InChIKey of N-(6-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydrofluorene-9,9'-4a,9a-dihydrofluorene]-2'-yl-4a,6,7,8,9,9b-hexahydrodibenzofuran-1-amine?
The InChIKey is FYVZSQTXYXBMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53NO/c1-2-15-32(16-3-1)34-17-7-12-25-44(34)50(45-26-14-28-47-48(45)39-21-8-13-27-46(39)51-47)33-29-30-38-37-20-6-11-24-42(37)49(43(38)31-33)40-22-9-4-18-35(40)36-19-5-10-23-41(36)49/h1-3,6,11,14-15,17-18,20,24-26,28-32,36,38,40-41,43,47-48H,4-5,7-10,12-13,16,19,21-23,27H2.
What are the key properties of N-(6-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydrofluorene-9,9'-4a,9a-dihydrofluorene]-2'-yl-4a,6,7,8,9,9b-hexahydrodibenzofuran-1-amine?
N-(6-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydrofluorene-9,9'-4a,9a-dihydrofluorene]-2'-yl-4a,6,7,8,9,9b-hexahydrodibenzofuran-1-amine has a molecular weight of 671.97 g/mol, XLogP of 11.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-spiro[1,2,3,4,4a,6,7,8,8a,9a-decahydrofluorene-9,9'-4a,9a-dihydrofluorene]-2'-yl-4a,6,7,8,9,9b-hexahydrodibenzofuran-1-amine is sourced from PubChem (CID 166957335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).