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

C49H49NO — CID 166957315

IUPACN-(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
SMILESC1=CCCC(C2=CC(N(C3C=CC4c5ccccc5C5(c6ccccc6C6=CCCCC65)C4C3)C3CC=Cc4oc5c(c43)CCCC5)=CCC2)=C1
InChIInChI=1S/C49H49NO/c1-2-14-32(15-3-1)33-16-12-17-34(30-33)50(45-25-13-27-47-48(45)40-21-7-11-26-46(40)51-47)35-28-29-39-38-20-6-10-24-43(38)49(44(39)31-35)41-22-8-4-18-36(41)37-19-5-9-23-42(37)49/h1-2,4,6,8,10,13-14,17-20,22,24,27-30,35,39,42,44-45H,3,5,7,9,11-12,15-16,21,23,25-26,31H2
InChIKeyAXZIQYYQAIIXRE-UHFFFAOYSA-N
MW667.94 g/mol
LogP12.02
Rot. Bonds4

About 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

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 (PubChem CID 166957315) has the molecular formula C49H49NO and a molecular weight of 667.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID166957315
Molecular FormulaC49H49NO
Molecular Weight667.94 g/mol
Exact Mass667.38
IUPAC NameN-(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
SMILESC1=CCCC(C2=CC(N(C3C=CC4c5ccccc5C5(c6ccccc6C6=CCCCC65)C4C3)C3CC=Cc4oc5c(c43)CCCC5)=CCC2)=C1
InChIInChI=1S/C49H49NO/c1-2-14-32(15-3-1)33-16-12-17-34(30-33)50(45-25-13-27-47-48(45)40-21-7-11-26-46(40)51-47)35-28-29-39-38-20-6-10-24-43(38)49(44(39)31-35)41-22-8-4-18-36(41)37-19-5-9-23-42(37)49/h1-2,4,6,8,10,13-14,17-20,22,24,27-30,35,39,42,44-45H,3,5,7,9,11-12,15-16,21,23,25-26,31H2
InChIKeyAXZIQYYQAIIXRE-UHFFFAOYSA-N
XLogP12.02
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.94
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(9,9'-spirobi[1,2,4a,9a-tetrahydrofluorene]-2'-yl)-6,7,8,9-tetrahydrodibenzofuran-1-amine
CID 139297035
3-(6-cyclohexa-1,3-dien-1-yl-5a,9a-dihydrodibenzofuran-4-yl)-6-(6-phenyldibenzofuran-4-yl)-9H-carbazole
CID 88574118
5-cyclohexa-1,3-dien-1-yl-N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 170282180
3-[3-[3-[[4-(4a,9b-dihydrodibenzofuran-4-yl)cyclohexa-1,3-dien-1-yl]-cyclohexa-1,5-dien-1-ylamino]cyclohexa-1,5-dien-1-yl]phenyl]-N-cyclohexa-2,4-dien-1-yl-N-(4-dibenzofuran-4-ylphenyl)aniline
CID 130461976
4,6-bis(2-cyclohexa-1,3-dien-1-ylphenyl)-2-[5-[3-[3-[3-[6-[6-(cyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]-2-(2-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl]phenyl]phenyl]phenyl]cyclohex-2-en-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine
CID 163481541
12-N-cyclohexa-1,3-dien-1-yl-18-N-cyclohexa-2,4-dien-1-yl-12-N,18-N-diphenylspiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,16,18,20(25),21-decaene-15,9'-fluorene]-12,18-diamine
CID 156554685
3-[9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-7,8-dihydrocarbazol-3-yl]-9-(9,9-dimethyl-4a,9a-dihydrofluoren-1-yl)-2,3-dihydrocarbazole
CID 169037156
2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[2-(4-spiro[4a,9a-dihydroxanthene-9,9'-fluorene]-3-ylphenyl)phenyl]-1,3,5-triazine
CID 163821376
6-[4-[(Z)-2-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-spiro[1,2,4a,4b,8,9,9a,10,10a,11a-decahydrobenzo[b]fluorene-11,9'-4a,8a,9a,10a-tetrahydrothioxanthene]-2-ylprop-2-enyl]cyclohex-2-en-1-yl]-1,2,3,4,8,9-hexahydrodibenzofuran
CID 155036722
4-[4-(N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-phenylanilino)phenyl]-N,N-bis(4-phenylcyclohexa-2,4-dien-1-yl)aniline
CID 170235681
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
2-[4-(7-cyclohexa-1,3-dien-1-yl-1,12b-dihydrobenzo[a]anthracen-4-yl)cyclohexa-1,5-dien-1-yl]-4-(2,3,5,6,7,8-hexahydronaphthalen-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,5-triazine
CID 70876967

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CCCC(C2=CC(N(C3C=CC4c5ccccc5C5(c6ccccc6C6=CCCCC65)C4C3)C3CC=Cc4oc5c(c43)CCCC5)=CCC2)=C1.
What is the InChIKey of 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?
The InChIKey is AXZIQYYQAIIXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H49NO/c1-2-14-32(15-3-1)33-16-12-17-34(30-33)50(45-25-13-27-47-48(45)40-21-7-11-26-46(40)51-47)35-28-29-39-38-20-6-10-24-43(38)49(44(39)31-35)41-22-8-4-18-36(41)37-19-5-9-23-42(37)49/h1-2,4,6,8,10,13-14,17-20,22,24,27-30,35,39,42,44-45H,3,5,7,9,11-12,15-16,21,23,25-26,31H2.
What are the key properties of 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?
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 has a molecular weight of 667.94 g/mol, XLogP of 12.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166957315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).