9-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydrodibenzothiophen-2-yl)-5-[9-(cyclohexen-1-yl)-3,4,4a,4b,8a,9a-hexahydrocarbazol-4-yl]-7-methyl-1,2,4a,6,7,9a-hexahydrocarbazole

C49H54N2S — CID 170003729

IUPAC9-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydrodibenzothiophen-2-yl)-5-[9-(cyclohexen-1-yl)-3,4,4a,4b,8a,9a-hexahydrocarbazol-4-yl]-7-methyl-1,2,4a,6,7,9a-hexahydrocarbazole
SMILESCC1C=C2C(=C(C3CC=CC4C3C3C=CC=CC3N4C3=CCCCC3)C1)C1C=CCCC1N2C1Cc2c(sc3ccccc23)C(C2=CC=CCC2)C1
InChIInChI=1S/C49H54N2S/c1-31-27-40(36-22-14-25-44-47(36)37-20-8-11-23-42(37)50(44)33-17-6-3-7-18-33)48-38-21-9-12-24-43(38)51(45(48)28-31)34-29-39(32-15-4-2-5-16-32)49-41(30-34)35-19-10-13-26-46(35)52-49/h2,4,8-11,13-15,17,19-21,23,25-26,28,31,34,36-39,42-44,47H,3,5-7,12,16,18,22,24,27,29-30H2,1H3
InChIKeyUGKFBBQEJFRWSM-UHFFFAOYSA-N
MW703.05 g/mol
LogP11.89
Rot. Bonds4

About 9-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydrodibenzothiophen-2-yl)-5-[9-(cyclohexen-1-yl)-3,4,4a,4b,8a,9a-hexahydrocarbazol-4-yl]-7-methyl-1,2,4a,6,7,9a-hexahydrocarbazole

9-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydrodibenzothiophen-2-yl)-5-[9-(cyclohexen-1-yl)-3,4,4a,4b,8a,9a-hexahydrocarbazol-4-yl]-7-methyl-1,2,4a,6,7,9a-hexahydrocarbazole (PubChem CID 170003729) has the molecular formula C49H54N2S and a molecular weight of 703.05 g/mol. Its IUPAC name is 9-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydrodibenzothiophen-2-yl)-5-[9-(cyclohexen-1-yl)-3,4,4a,4b,8a,9a-hexahydrocarbazol-4-yl]-7-methyl-1,2,4a,6,7,9a-hexahydrocarbazole.

Molecular Properties

Compound Name9-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydrodibenzothiophen-2-yl)-5-[9-(cyclohexen-1-yl)-3,4,4a,4b,8a,9a-hexahydrocarbazol-4-yl]-7-methyl-1,2,4a,6,7,9a-hexahydrocarbazole
PubChem CID170003729
Molecular FormulaC49H54N2S
Molecular Weight703.05 g/mol
Exact Mass702.40
IUPAC Name9-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydrodibenzothiophen-2-yl)-5-[9-(cyclohexen-1-yl)-3,4,4a,4b,8a,9a-hexahydrocarbazol-4-yl]-7-methyl-1,2,4a,6,7,9a-hexahydrocarbazole
SMILESCC1C=C2C(=C(C3CC=CC4C3C3C=CC=CC3N4C3=CCCCC3)C1)C1C=CCCC1N2C1Cc2c(sc3ccccc23)C(C2=CC=CCC2)C1
InChIInChI=1S/C49H54N2S/c1-31-27-40(36-22-14-25-44-47(36)37-20-8-11-23-42(37)50(44)33-17-6-3-7-18-33)48-38-21-9-12-24-43(38)51(45(48)28-31)34-29-39(32-15-4-2-5-16-32)49-41(30-34)35-19-10-13-26-46(35)52-49/h2,4,8-11,13-15,17,19-21,23,25-26,28,31,34,36-39,42-44,47H,3,5-7,12,16,18,22,24,27,29-30H2,1H3
InChIKeyUGKFBBQEJFRWSM-UHFFFAOYSA-N
XLogP11.89
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.05
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydrodibenzothiophen-2-yl)-5-[9-(cyclohexen-1-yl)-3,4,4a,4b,8a,9a-hexahydrocarbazol-4-yl]-7-methyl-1,2,4a,6,7,9a-hexahydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydrodibenzothiophen-2-yl)-5-[9-(cyclohexen-1-yl)-3,4,4a,4b,8a,9a-hexahydrocarbazol-4-yl]-7-methyl-1,2,4a,6,7,9a-hexahydrocarbazole?
The IUPAC name of 9-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydrodibenzothiophen-2-yl)-5-[9-(cyclohexen-1-yl)-3,4,4a,4b,8a,9a-hexahydrocarbazol-4-yl]-7-methyl-1,2,4a,6,7,9a-hexahydrocarbazole (CID 170003729) is 9-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydrodibenzothiophen-2-yl)-5-[9-(cyclohexen-1-yl)-3,4,4a,4b,8a,9a-hexahydrocarbazol-4-yl]-7-methyl-1,2,4a,6,7,9a-hexahydrocarbazole.
What is the SMILES notation for 9-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydrodibenzothiophen-2-yl)-5-[9-(cyclohexen-1-yl)-3,4,4a,4b,8a,9a-hexahydrocarbazol-4-yl]-7-methyl-1,2,4a,6,7,9a-hexahydrocarbazole?
The canonical SMILES for 9-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydrodibenzothiophen-2-yl)-5-[9-(cyclohexen-1-yl)-3,4,4a,4b,8a,9a-hexahydrocarbazol-4-yl]-7-methyl-1,2,4a,6,7,9a-hexahydrocarbazole is CC1C=C2C(=C(C3CC=CC4C3C3C=CC=CC3N4C3=CCCCC3)C1)C1C=CCCC1N2C1Cc2c(sc3ccccc23)C(C2=CC=CCC2)C1.
What is the InChIKey of 9-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydrodibenzothiophen-2-yl)-5-[9-(cyclohexen-1-yl)-3,4,4a,4b,8a,9a-hexahydrocarbazol-4-yl]-7-methyl-1,2,4a,6,7,9a-hexahydrocarbazole?
The InChIKey is UGKFBBQEJFRWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54N2S/c1-31-27-40(36-22-14-25-44-47(36)37-20-8-11-23-42(37)50(44)33-17-6-3-7-18-33)48-38-21-9-12-24-43(38)51(45(48)28-31)34-29-39(32-15-4-2-5-16-32)49-41(30-34)35-19-10-13-26-46(35)52-49/h2,4,8-11,13-15,17,19-21,23,25-26,28,31,34,36-39,42-44,47H,3,5-7,12,16,18,22,24,27,29-30H2,1H3.
What are the key properties of 9-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydrodibenzothiophen-2-yl)-5-[9-(cyclohexen-1-yl)-3,4,4a,4b,8a,9a-hexahydrocarbazol-4-yl]-7-methyl-1,2,4a,6,7,9a-hexahydrocarbazole?
9-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydrodibenzothiophen-2-yl)-5-[9-(cyclohexen-1-yl)-3,4,4a,4b,8a,9a-hexahydrocarbazol-4-yl]-7-methyl-1,2,4a,6,7,9a-hexahydrocarbazole has a molecular weight of 703.05 g/mol, XLogP of 11.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-cyclohexa-1,3-dien-1-yl-1,2,3,4-tetrahydrodibenzothiophen-2-yl)-5-[9-(cyclohexen-1-yl)-3,4,4a,4b,8a,9a-hexahydrocarbazol-4-yl]-7-methyl-1,2,4a,6,7,9a-hexahydrocarbazole is sourced from PubChem (CID 170003729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).