N-(6,7-dihydrodibenzofuran-1-yl)-N-(1,2,6,7,8,9-hexahydrodibenzothiophen-4-yl)-9-(4-methylcyclohexa-1,5-dien-1-yl)-7-(1-methylcyclohex-2-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-3-amine

C50H52N2OS — CID 166957241

IUPACN-(6,7-dihydrodibenzofuran-1-yl)-N-(1,2,6,7,8,9-hexahydrodibenzothiophen-4-yl)-9-(4-methylcyclohexa-1,5-dien-1-yl)-7-(1-methylcyclohex-2-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-3-amine
SMILESCC1C=CC(N2C3C=CC(N(C4=CCCc5c4sc4c5CCCC4)c4cccc5oc6c(c45)C=CCC6)=CC3C3C=CC(C4(C)C=CCCC4)=CC32)=CC1
InChIInChI=1S/C50H52N2OS/c1-32-20-23-34(24-21-32)51-41-27-25-35(31-40(41)36-26-22-33(30-44(36)51)50(2)28-8-3-9-29-50)52(42-15-11-18-46-48(42)39-13-4-6-17-45(39)53-46)43-16-10-14-38-37-12-5-7-19-47(37)54-49(38)43/h4,8,11,13,15-16,18,20,22-28,30-32,36,40-41,44H,3,5-7,9-10,12,14,17,19,21,29H2,1-2H3
InChIKeyYIRMRLWHOYGEKB-UHFFFAOYSA-N
MW729.05 g/mol
LogP12.59
Rot. Bonds5

About N-(6,7-dihydrodibenzofuran-1-yl)-N-(1,2,6,7,8,9-hexahydrodibenzothiophen-4-yl)-9-(4-methylcyclohexa-1,5-dien-1-yl)-7-(1-methylcyclohex-2-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-3-amine

N-(6,7-dihydrodibenzofuran-1-yl)-N-(1,2,6,7,8,9-hexahydrodibenzothiophen-4-yl)-9-(4-methylcyclohexa-1,5-dien-1-yl)-7-(1-methylcyclohex-2-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-3-amine (PubChem CID 166957241) has the molecular formula C50H52N2OS and a molecular weight of 729.05 g/mol. Its IUPAC name is N-(6,7-dihydrodibenzofuran-1-yl)-N-(1,2,6,7,8,9-hexahydrodibenzothiophen-4-yl)-9-(4-methylcyclohexa-1,5-dien-1-yl)-7-(1-methylcyclohex-2-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-3-amine.

Molecular Properties

Compound NameN-(6,7-dihydrodibenzofuran-1-yl)-N-(1,2,6,7,8,9-hexahydrodibenzothiophen-4-yl)-9-(4-methylcyclohexa-1,5-dien-1-yl)-7-(1-methylcyclohex-2-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-3-amine
PubChem CID166957241
Molecular FormulaC50H52N2OS
Molecular Weight729.05 g/mol
Exact Mass728.38
IUPAC NameN-(6,7-dihydrodibenzofuran-1-yl)-N-(1,2,6,7,8,9-hexahydrodibenzothiophen-4-yl)-9-(4-methylcyclohexa-1,5-dien-1-yl)-7-(1-methylcyclohex-2-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-3-amine
SMILESCC1C=CC(N2C3C=CC(N(C4=CCCc5c4sc4c5CCCC4)c4cccc5oc6c(c45)C=CCC6)=CC3C3C=CC(C4(C)C=CCCC4)=CC32)=CC1
InChIInChI=1S/C50H52N2OS/c1-32-20-23-34(24-21-32)51-41-27-25-35(31-40(41)36-26-22-33(30-44(36)51)50(2)28-8-3-9-29-50)52(42-15-11-18-46-48(42)39-13-4-6-17-45(39)53-46)43-16-10-14-38-37-12-5-7-19-47(37)54-49(38)43/h4,8,11,13,15-16,18,20,22-28,30-32,36,40-41,44H,3,5-7,9-10,12,14,17,19,21,29H2,1-2H3
InChIKeyYIRMRLWHOYGEKB-UHFFFAOYSA-N
XLogP12.59
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.05
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(6,7-dihydrodibenzofuran-1-yl)-N-(1,2,6,7,8,9-hexahydrodibenzothiophen-4-yl)-9-(4-methylcyclohexa-1,5-dien-1-yl)-7-(1-methylcyclohex-2-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-3-amine with MolForge

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Related Compounds

N-(7,8,9,9a-tetrahydrodibenzofuran-3-yl)-N-(6,7-dihydrodibenzofuran-1-yl)-9-(4-methylcyclohexa-2,4-dien-1-yl)-4a,7,8,9a-tetrahydrocarbazol-3-amine
CID 163828407
1-N-(6,7-dihydrodibenzofuran-1-yl)-3-N-(8,9-dihydrodibenzofuran-1-yl)-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine
CID 139384344
ethane;3-(4-methylcyclohexa-1,5-dien-1-yl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 143656396
9-[2-(6,7-dihydrodibenzofuran-2-yl)phenyl]-5,6,7,8-tetrahydrocarbazol-4-amine
CID 139566102
N-[4-[10-(3-bicyclo[4.1.0]hept-2-enyl)-5a,6-dihydrophenothiazin-3-yl]cyclohexa-1,5-dien-1-yl]-N-naphthalen-1-yl-6,7-dihydrodibenzofuran-2-amine
CID 163815140
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
15-propan-2-yl-10,24-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.017,25.018,23]heptacosa-1(16),2(14),3(11),4(9),5,12,18,20,22,26-decaene
CID 168834148
2-(8-cyclohexylnaphthalen-1-yl)-N-(2-dibenzothiophen-4-ylphenyl)-N-[4-(2-methyl-6,7-dihydrodibenzofuran-3-yl)phenyl]aniline
CID 170300711
5-methyl-2-(1-methylcyclobutyl)cyclohexa-1,3-diene
CID 163741635
27-N-(7,8-dihydronaphthalen-1-yl)-7-N,17-N-dinaphthalen-1-yl-7-N,17-N,27-N-triphenyl-12,22,34-trioxa-1-azanonacyclo[19.11.1.13,31.02,11.04,9.013,33.014,19.023,32.024,29]tetratriaconta-2(11),3,5,7,9,13,15,17,19,21(33),23(32),25,27,30-tetradecaene-7,17,27-triamine
CID 163681589
N-[4-[2-(4a,9a-dihydrocarbazol-9-yl)-5-(6,7,8,9-tetrahydrodibenzothiophen-1-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4-(5,6-dihydronaphthalen-1-yl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 163622933
9-N-(3-methylcyclohexa-1,5-dien-1-yl)-9-N,10-N,10-N-triphenyl-1,2-dihydroanthracene-9,10-diamine
CID 166844824

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydrodibenzofuran-1-yl)-N-(1,2,6,7,8,9-hexahydrodibenzothiophen-4-yl)-9-(4-methylcyclohexa-1,5-dien-1-yl)-7-(1-methylcyclohex-2-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-3-amine?
The IUPAC name of N-(6,7-dihydrodibenzofuran-1-yl)-N-(1,2,6,7,8,9-hexahydrodibenzothiophen-4-yl)-9-(4-methylcyclohexa-1,5-dien-1-yl)-7-(1-methylcyclohex-2-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-3-amine (CID 166957241) is N-(6,7-dihydrodibenzofuran-1-yl)-N-(1,2,6,7,8,9-hexahydrodibenzothiophen-4-yl)-9-(4-methylcyclohexa-1,5-dien-1-yl)-7-(1-methylcyclohex-2-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-3-amine.
What is the SMILES notation for N-(6,7-dihydrodibenzofuran-1-yl)-N-(1,2,6,7,8,9-hexahydrodibenzothiophen-4-yl)-9-(4-methylcyclohexa-1,5-dien-1-yl)-7-(1-methylcyclohex-2-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-3-amine?
The canonical SMILES for N-(6,7-dihydrodibenzofuran-1-yl)-N-(1,2,6,7,8,9-hexahydrodibenzothiophen-4-yl)-9-(4-methylcyclohexa-1,5-dien-1-yl)-7-(1-methylcyclohex-2-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-3-amine is CC1C=CC(N2C3C=CC(N(C4=CCCc5c4sc4c5CCCC4)c4cccc5oc6c(c45)C=CCC6)=CC3C3C=CC(C4(C)C=CCCC4)=CC32)=CC1.
What is the InChIKey of N-(6,7-dihydrodibenzofuran-1-yl)-N-(1,2,6,7,8,9-hexahydrodibenzothiophen-4-yl)-9-(4-methylcyclohexa-1,5-dien-1-yl)-7-(1-methylcyclohex-2-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-3-amine?
The InChIKey is YIRMRLWHOYGEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52N2OS/c1-32-20-23-34(24-21-32)51-41-27-25-35(31-40(41)36-26-22-33(30-44(36)51)50(2)28-8-3-9-29-50)52(42-15-11-18-46-48(42)39-13-4-6-17-45(39)53-46)43-16-10-14-38-37-12-5-7-19-47(37)54-49(38)43/h4,8,11,13,15-16,18,20,22-28,30-32,36,40-41,44H,3,5-7,9-10,12,14,17,19,21,29H2,1-2H3.
What are the key properties of N-(6,7-dihydrodibenzofuran-1-yl)-N-(1,2,6,7,8,9-hexahydrodibenzothiophen-4-yl)-9-(4-methylcyclohexa-1,5-dien-1-yl)-7-(1-methylcyclohex-2-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-3-amine?
N-(6,7-dihydrodibenzofuran-1-yl)-N-(1,2,6,7,8,9-hexahydrodibenzothiophen-4-yl)-9-(4-methylcyclohexa-1,5-dien-1-yl)-7-(1-methylcyclohex-2-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-3-amine has a molecular weight of 729.05 g/mol, XLogP of 12.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydrodibenzofuran-1-yl)-N-(1,2,6,7,8,9-hexahydrodibenzothiophen-4-yl)-9-(4-methylcyclohexa-1,5-dien-1-yl)-7-(1-methylcyclohex-2-en-1-yl)-4a,4b,8a,9a-tetrahydrocarbazol-3-amine is sourced from PubChem (CID 166957241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).