5-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15(23),16,18-decaen-20-yl)-[1]benzothiolo[3,2-c]carbazole

C40H23NS2 — CID 144751173

IUPAC5-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15(23),16,18-decaen-20-yl)-[1]benzothiolo[3,2-c]carbazole
SMILESC1=C2c3c(cccc3C(n3c4ccccc4c4c5sc6ccccc6c5ccc43)C1)-c1ccc3c(sc4ccccc43)c12
InChIInChI=1S/C40H23NS2/c1-4-13-31-29(10-1)38-33(21-18-27-23-9-3-6-15-35(23)43-40(27)38)41(31)32-20-19-30-36-24(11-7-12-28(32)36)25-16-17-26-22-8-2-5-14-34(22)42-39(26)37(25)30/h1-19,21,32H,20H2
InChIKeyLBPVPZYTKYWANI-UHFFFAOYSA-N
MW581.77 g/mol
LogP11.94
Rot. Bonds1

About 5-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15(23),16,18-decaen-20-yl)-[1]benzothiolo[3,2-c]carbazole

5-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15(23),16,18-decaen-20-yl)-[1]benzothiolo[3,2-c]carbazole (PubChem CID 144751173) has the molecular formula C40H23NS2 and a molecular weight of 581.77 g/mol. Its IUPAC name is 5-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15(23),16,18-decaen-20-yl)-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15(23),16,18-decaen-20-yl)-[1]benzothiolo[3,2-c]carbazole
PubChem CID144751173
Molecular FormulaC40H23NS2
Molecular Weight581.77 g/mol
Exact Mass581.13
IUPAC Name5-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15(23),16,18-decaen-20-yl)-[1]benzothiolo[3,2-c]carbazole
SMILESC1=C2c3c(cccc3C(n3c4ccccc4c4c5sc6ccccc6c5ccc43)C1)-c1ccc3c(sc4ccccc43)c12
InChIInChI=1S/C40H23NS2/c1-4-13-31-29(10-1)38-33(21-18-27-23-9-3-6-15-35(23)43-40(27)38)41(31)32-20-19-30-36-24(11-7-12-28(32)36)25-16-17-26-22-8-2-5-14-34(22)42-39(26)37(25)30/h1-19,21,32H,20H2
InChIKeyLBPVPZYTKYWANI-UHFFFAOYSA-N
XLogP11.94
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.77
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15(23),16,18-decaen-20-yl)-[1]benzothiolo[3,2-c]carbazole with MolForge

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Related Compounds

1-cyclohexyl-5-methyl-[1]benzothiolo[3,2-c]carbazole
CID 169027978
5-(3-methylphenyl)-[1]benzothiolo[3,2-c]carbazole
CID 121339080
2-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-yl-3-cyanophenyl)benzonitrile
CID 129300211
9-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15(23),16,18,20-undecaen-18-yl)carbazole;9-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(23),2(14),3(11),5,7,9,12,15,17,19,21-undecaen-20-yl)carbazole;9-(10-thiahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15(23),16,18,20-undecaen-18-yl)carbazole;9-(10-thiahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(23),2(14),3(11),4,6,8,12,15,17,19,21-undecaen-20-yl)carbazole
CID 160779352
5-(9,9-dimethylfluoren-1-yl)-[1]benzothiolo[3,2-c]carbazole
CID 118503087
5-(1H-indol-3-yl)-[1]benzothiolo[3,2-c]carbazole
CID 121429648
5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene
CID 154591247
5-(6-fluoranthen-3-ylnaphthalen-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 118581057
5-(4-cyclohexa-1,3-dien-1-yl-3-methyl-6-phenyl-2,4-dihydro-1H-pyrimidin-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 126701043
5-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzothiolo[3,2-c]carbazole
CID 129298032
14,15-dimethyl-3-thiapentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaene
CID 139518808
4-cyclopropyldibenzothiophene
CID 54752889

Frequently Asked Questions

What is the IUPAC name of 5-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15(23),16,18-decaen-20-yl)-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15(23),16,18-decaen-20-yl)-[1]benzothiolo[3,2-c]carbazole (CID 144751173) is 5-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15(23),16,18-decaen-20-yl)-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15(23),16,18-decaen-20-yl)-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15(23),16,18-decaen-20-yl)-[1]benzothiolo[3,2-c]carbazole is C1=C2c3c(cccc3C(n3c4ccccc4c4c5sc6ccccc6c5ccc43)C1)-c1ccc3c(sc4ccccc43)c12.
What is the InChIKey of 5-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15(23),16,18-decaen-20-yl)-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is LBPVPZYTKYWANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23NS2/c1-4-13-31-29(10-1)38-33(21-18-27-23-9-3-6-15-35(23)43-40(27)38)41(31)32-20-19-30-36-24(11-7-12-28(32)36)25-16-17-26-22-8-2-5-14-34(22)42-39(26)37(25)30/h1-19,21,32H,20H2.
What are the key properties of 5-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15(23),16,18-decaen-20-yl)-[1]benzothiolo[3,2-c]carbazole?
5-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15(23),16,18-decaen-20-yl)-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 581.77 g/mol, XLogP of 11.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15(23),16,18-decaen-20-yl)-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 144751173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).