N-(1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophen-2-yl)-N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-cyclohexa-1,5-dien-1-yl-9-cyclohex-2-en-1-yl-3,4,4a,9a-tetrahydrocarbazol-3-amine

C48H56N2OS — CID 139297342

IUPACN-(1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophen-2-yl)-N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-cyclohexa-1,5-dien-1-yl-9-cyclohex-2-en-1-yl-3,4,4a,9a-tetrahydrocarbazol-3-amine
SMILESC1=CC2OC3CCC=CC3C2C(N(C2C=CC3C(C2)c2ccc(C4=CCCC=C4)cc2N3C2C=CCCC2)C2CCC3SC4CCC=CC4C3C2)=C1
InChIInChI=1S/C48H56N2OS/c1-3-12-31(13-4-1)32-22-25-36-39-29-34(23-26-41(39)50(43(36)28-32)33-14-5-2-6-15-33)49(35-24-27-47-40(30-35)37-16-8-10-21-46(37)52-47)42-18-11-20-45-48(42)38-17-7-9-19-44(38)51-45/h3,5,7-8,11-14,16-18,20,22-23,25-26,28,33-35,37-41,44-48H,1-2,4,6,9-10,15,19,21,24,27,29-30H2
InChIKeyYQEZELKAOVFUSP-UHFFFAOYSA-N
MW709.06 g/mol
LogP10.85
Rot. Bonds5

About N-(1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophen-2-yl)-N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-cyclohexa-1,5-dien-1-yl-9-cyclohex-2-en-1-yl-3,4,4a,9a-tetrahydrocarbazol-3-amine

N-(1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophen-2-yl)-N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-cyclohexa-1,5-dien-1-yl-9-cyclohex-2-en-1-yl-3,4,4a,9a-tetrahydrocarbazol-3-amine (PubChem CID 139297342) has the molecular formula C48H56N2OS and a molecular weight of 709.06 g/mol. Its IUPAC name is N-(1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophen-2-yl)-N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-cyclohexa-1,5-dien-1-yl-9-cyclohex-2-en-1-yl-3,4,4a,9a-tetrahydrocarbazol-3-amine.

Molecular Properties

Compound NameN-(1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophen-2-yl)-N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-cyclohexa-1,5-dien-1-yl-9-cyclohex-2-en-1-yl-3,4,4a,9a-tetrahydrocarbazol-3-amine
PubChem CID139297342
Molecular FormulaC48H56N2OS
Molecular Weight709.06 g/mol
Exact Mass708.41
IUPAC NameN-(1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophen-2-yl)-N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-cyclohexa-1,5-dien-1-yl-9-cyclohex-2-en-1-yl-3,4,4a,9a-tetrahydrocarbazol-3-amine
SMILESC1=CC2OC3CCC=CC3C2C(N(C2C=CC3C(C2)c2ccc(C4=CCCC=C4)cc2N3C2C=CCCC2)C2CCC3SC4CCC=CC4C3C2)=C1
InChIInChI=1S/C48H56N2OS/c1-3-12-31(13-4-1)32-22-25-36-39-29-34(23-26-41(39)50(43(36)28-32)33-14-5-2-6-15-33)49(35-24-27-47-40(30-35)37-16-8-10-21-46(37)52-47)42-18-11-20-45-48(42)38-17-7-9-19-44(38)51-45/h3,5,7-8,11-14,16-18,20,22-23,25-26,28,33-35,37-41,44-48H,1-2,4,6,9-10,15,19,21,24,27,29-30H2
InChIKeyYQEZELKAOVFUSP-UHFFFAOYSA-N
XLogP10.85
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.06
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophen-2-yl)-N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-cyclohexa-1,5-dien-1-yl-9-cyclohex-2-en-1-yl-3,4,4a,9a-tetrahydrocarbazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophen-2-yl)-N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-cyclohexa-1,5-dien-1-yl-9-cyclohex-2-en-1-yl-3,4,4a,9a-tetrahydrocarbazol-3-amine?
The IUPAC name of N-(1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophen-2-yl)-N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-cyclohexa-1,5-dien-1-yl-9-cyclohex-2-en-1-yl-3,4,4a,9a-tetrahydrocarbazol-3-amine (CID 139297342) is N-(1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophen-2-yl)-N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-cyclohexa-1,5-dien-1-yl-9-cyclohex-2-en-1-yl-3,4,4a,9a-tetrahydrocarbazol-3-amine.
What is the SMILES notation for N-(1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophen-2-yl)-N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-cyclohexa-1,5-dien-1-yl-9-cyclohex-2-en-1-yl-3,4,4a,9a-tetrahydrocarbazol-3-amine?
The canonical SMILES for N-(1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophen-2-yl)-N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-cyclohexa-1,5-dien-1-yl-9-cyclohex-2-en-1-yl-3,4,4a,9a-tetrahydrocarbazol-3-amine is C1=CC2OC3CCC=CC3C2C(N(C2C=CC3C(C2)c2ccc(C4=CCCC=C4)cc2N3C2C=CCCC2)C2CCC3SC4CCC=CC4C3C2)=C1.
What is the InChIKey of N-(1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophen-2-yl)-N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-cyclohexa-1,5-dien-1-yl-9-cyclohex-2-en-1-yl-3,4,4a,9a-tetrahydrocarbazol-3-amine?
The InChIKey is YQEZELKAOVFUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56N2OS/c1-3-12-31(13-4-1)32-22-25-36-39-29-34(23-26-41(39)50(43(36)28-32)33-14-5-2-6-15-33)49(35-24-27-47-40(30-35)37-16-8-10-21-46(37)52-47)42-18-11-20-45-48(42)38-17-7-9-19-44(38)51-45/h3,5,7-8,11-14,16-18,20,22-23,25-26,28,33-35,37-41,44-48H,1-2,4,6,9-10,15,19,21,24,27,29-30H2.
What are the key properties of N-(1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophen-2-yl)-N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-cyclohexa-1,5-dien-1-yl-9-cyclohex-2-en-1-yl-3,4,4a,9a-tetrahydrocarbazol-3-amine?
N-(1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophen-2-yl)-N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-cyclohexa-1,5-dien-1-yl-9-cyclohex-2-en-1-yl-3,4,4a,9a-tetrahydrocarbazol-3-amine has a molecular weight of 709.06 g/mol, XLogP of 10.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,4,4a,5a,6,7,9a,9b-decahydrodibenzothiophen-2-yl)-N-(4a,5a,6,7,9a,9b-hexahydrodibenzofuran-1-yl)-7-cyclohexa-1,5-dien-1-yl-9-cyclohex-2-en-1-yl-3,4,4a,9a-tetrahydrocarbazol-3-amine is sourced from PubChem (CID 139297342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).