6-[4-[3-(7a-methyl-3aH-1-benzothiophen-2-yl)-5-naphthalen-1-ylphenyl]phenyl]-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole

C49H39NS — CID 144661159

IUPAC6-[4-[3-(7a-methyl-3aH-1-benzothiophen-2-yl)-5-naphthalen-1-ylphenyl]phenyl]-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole
SMILESCC12C=CC=CC1C=C(c1cc(-c3ccc(-c4ccc5c(c4)C4C=CC=CC4N5C4=CC=CCC4)cc3)cc(-c3cccc4ccccc34)c1)S2
InChIInChI=1S/C49H39NS/c1-49-27-10-9-14-40(49)32-48(51-49)39-29-37(28-38(30-39)43-19-11-13-35-12-5-6-17-42(35)43)34-23-21-33(22-24-34)36-25-26-47-45(31-36)44-18-7-8-20-46(44)50(47)41-15-3-2-4-16-41/h2-3,5-15,17-32,40,44,46H,4,16H2,1H3
InChIKeyRCJNKYXRKFDAQZ-UHFFFAOYSA-N
MW673.93 g/mol
LogP13.06
Rot. Bonds5

About 6-[4-[3-(7a-methyl-3aH-1-benzothiophen-2-yl)-5-naphthalen-1-ylphenyl]phenyl]-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole

6-[4-[3-(7a-methyl-3aH-1-benzothiophen-2-yl)-5-naphthalen-1-ylphenyl]phenyl]-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole (PubChem CID 144661159) has the molecular formula C49H39NS and a molecular weight of 673.93 g/mol. Its IUPAC name is 6-[4-[3-(7a-methyl-3aH-1-benzothiophen-2-yl)-5-naphthalen-1-ylphenyl]phenyl]-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole.

Molecular Properties

Compound Name6-[4-[3-(7a-methyl-3aH-1-benzothiophen-2-yl)-5-naphthalen-1-ylphenyl]phenyl]-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole
PubChem CID144661159
Molecular FormulaC49H39NS
Molecular Weight673.93 g/mol
Exact Mass673.28
IUPAC Name6-[4-[3-(7a-methyl-3aH-1-benzothiophen-2-yl)-5-naphthalen-1-ylphenyl]phenyl]-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole
SMILESCC12C=CC=CC1C=C(c1cc(-c3ccc(-c4ccc5c(c4)C4C=CC=CC4N5C4=CC=CCC4)cc3)cc(-c3cccc4ccccc34)c1)S2
InChIInChI=1S/C49H39NS/c1-49-27-10-9-14-40(49)32-48(51-49)39-29-37(28-38(30-39)43-19-11-13-35-12-5-6-17-42(35)43)34-23-21-33(22-24-34)36-25-26-47-45(31-36)44-18-7-8-20-46(44)50(47)41-15-3-2-4-16-41/h2-3,5-15,17-32,40,44,46H,4,16H2,1H3
InChIKeyRCJNKYXRKFDAQZ-UHFFFAOYSA-N
XLogP13.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.93
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-[4-[3-(7a-methyl-3aH-1-benzothiophen-2-yl)-5-naphthalen-1-ylphenyl]phenyl]-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole with MolForge

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Related Compounds

6-(4a-methyl-5,6,9,9a-tetrahydrocarbazol-2-yl)-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole
CID 70812795
14-[4-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-6-phenyl-2-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene
CID 70808922
9-cyclohexa-1,3-dien-1-yl-N-phenyl-N-[4-[4-(N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)anilino)phenyl]phenyl]carbazol-3-amine
CID 67892046
14-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)pyrimidin-4-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene
CID 70808355
9-(4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)carbazole
CID 138743723
9-(4-phenylphenyl)-3-[9-[4-[3-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 170269959
3-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 123217944
9-(3-phenylphenyl)-3-[9-[4-(4-phenylphenyl)phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 170079369
7-[3-(9-cyclohexa-1,3-dien-1-yl-9H-fluoren-3-yl)phenyl]-9-[4-(10-phenylanthracen-9-yl)phenyl]-4a,9a-dihydrocarbazole
CID 144640484
9-[4-(3-methylphenyl)phenyl]-3-[9-[4-(3-methylphenyl)phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 144943124
9-phenyl-2-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)carbazole
CID 144596228
9-[2-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4a,9a-dihydrocarbazole
CID 166918873

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(7a-methyl-3aH-1-benzothiophen-2-yl)-5-naphthalen-1-ylphenyl]phenyl]-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole?
The IUPAC name of 6-[4-[3-(7a-methyl-3aH-1-benzothiophen-2-yl)-5-naphthalen-1-ylphenyl]phenyl]-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole (CID 144661159) is 6-[4-[3-(7a-methyl-3aH-1-benzothiophen-2-yl)-5-naphthalen-1-ylphenyl]phenyl]-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole.
What is the SMILES notation for 6-[4-[3-(7a-methyl-3aH-1-benzothiophen-2-yl)-5-naphthalen-1-ylphenyl]phenyl]-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole?
The canonical SMILES for 6-[4-[3-(7a-methyl-3aH-1-benzothiophen-2-yl)-5-naphthalen-1-ylphenyl]phenyl]-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole is CC12C=CC=CC1C=C(c1cc(-c3ccc(-c4ccc5c(c4)C4C=CC=CC4N5C4=CC=CCC4)cc3)cc(-c3cccc4ccccc34)c1)S2.
What is the InChIKey of 6-[4-[3-(7a-methyl-3aH-1-benzothiophen-2-yl)-5-naphthalen-1-ylphenyl]phenyl]-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole?
The InChIKey is RCJNKYXRKFDAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39NS/c1-49-27-10-9-14-40(49)32-48(51-49)39-29-37(28-38(30-39)43-19-11-13-35-12-5-6-17-42(35)43)34-23-21-33(22-24-34)36-25-26-47-45(31-36)44-18-7-8-20-46(44)50(47)41-15-3-2-4-16-41/h2-3,5-15,17-32,40,44,46H,4,16H2,1H3.
What are the key properties of 6-[4-[3-(7a-methyl-3aH-1-benzothiophen-2-yl)-5-naphthalen-1-ylphenyl]phenyl]-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole?
6-[4-[3-(7a-methyl-3aH-1-benzothiophen-2-yl)-5-naphthalen-1-ylphenyl]phenyl]-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole has a molecular weight of 673.93 g/mol, XLogP of 13.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(7a-methyl-3aH-1-benzothiophen-2-yl)-5-naphthalen-1-ylphenyl]phenyl]-9-cyclohexa-1,3-dien-1-yl-4a,9a-dihydrocarbazole is sourced from PubChem (CID 144661159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).