2-[(1Z)-buta-1,3-dienyl]-3-methyl-12-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazole

C33H23NS — CID 138623976

IUPAC2-[(1Z)-buta-1,3-dienyl]-3-methyl-12-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazole
SMILESC=C/C=C\c1cc2c(cc1C)c1ccc3c4ccccc4sc3c1n2-c1cccc2ccccc12
InChIInChI=1S/C33H23NS/c1-3-4-10-23-20-30-28(19-21(23)2)26-17-18-27-25-14-7-8-16-31(25)35-33(27)32(26)34(30)29-15-9-12-22-11-5-6-13-24(22)29/h3-20H,1H2,2H3/b10-4-
InChIKeyJHYPXKOSJNUXEF-WMZJFQQLSA-N
MW465.62 g/mol
LogP9.81
Rot. Bonds3

About 2-[(1Z)-buta-1,3-dienyl]-3-methyl-12-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazole

2-[(1Z)-buta-1,3-dienyl]-3-methyl-12-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazole (PubChem CID 138623976) has the molecular formula C33H23NS and a molecular weight of 465.62 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-3-methyl-12-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-3-methyl-12-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazole
PubChem CID138623976
Molecular FormulaC33H23NS
Molecular Weight465.62 g/mol
Exact Mass465.16
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-3-methyl-12-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazole
SMILESC=C/C=C\c1cc2c(cc1C)c1ccc3c4ccccc4sc3c1n2-c1cccc2ccccc12
InChIInChI=1S/C33H23NS/c1-3-4-10-23-20-30-28(19-21(23)2)26-17-18-27-25-14-7-8-16-31(25)35-33(27)32(26)34(30)29-15-9-12-22-11-5-6-13-24(22)29/h3-20H,1H2,2H3/b10-4-
InChIKeyJHYPXKOSJNUXEF-WMZJFQQLSA-N
XLogP9.81
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

12-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazole
CID 118502908
22-dibenzothiophen-4-yl-12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 122465489
5-bromo-12-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazole
CID 134530430
9-naphthalen-1-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118503133
5-[2-(4-dibenzothiophen-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 146621086
12-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 118503017
12-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-2-ethenyl-N-phenyl-[1]benzothiolo[2,3-a]carbazol-3-amine;(3Z)-penta-1,3-diene;prop-1-ene
CID 144661719
12-dibenzothiophen-2-yl-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 118488623
3-[(1Z)-buta-1,3-dienyl]-1-dibenzofuran-1-yl-10-dibenzothiophen-1-yl-2-methylpyrrolo[2,3-a]carbazole
CID 167110218
15-methyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 134472332
8-(9-dibenzothiophen-4-yl-7-phenylcarbazol-3-yl)-11-phenylbenzo[a]carbazole
CID 167243897
12-[4-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-bis(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 168748007

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-3-methyl-12-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-3-methyl-12-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazole (CID 138623976) is 2-[(1Z)-buta-1,3-dienyl]-3-methyl-12-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-3-methyl-12-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-3-methyl-12-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazole is C=C/C=C\c1cc2c(cc1C)c1ccc3c4ccccc4sc3c1n2-c1cccc2ccccc12.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-3-methyl-12-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is JHYPXKOSJNUXEF-WMZJFQQLSA-N. The full InChI is InChI=1S/C33H23NS/c1-3-4-10-23-20-30-28(19-21(23)2)26-17-18-27-25-14-7-8-16-31(25)35-33(27)32(26)34(30)29-15-9-12-22-11-5-6-13-24(22)29/h3-20H,1H2,2H3/b10-4-.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-3-methyl-12-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazole?
2-[(1Z)-buta-1,3-dienyl]-3-methyl-12-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 465.62 g/mol, XLogP of 9.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-3-methyl-12-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 138623976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).