30-isoquinolin-3-yl-5-thia-30-azaoctacyclo[19.11.0.02,14.04,12.06,11.015,20.023,31.024,29]dotriaconta-1(32),2,4(12),6,8,10,13,15,17,19,21,23(31),24,26,28-pentadecaene

C39H22N2S — CID 118361055

IUPAC30-isoquinolin-3-yl-5-thia-30-azaoctacyclo[19.11.0.02,14.04,12.06,11.015,20.023,31.024,29]dotriaconta-1(32),2,4(12),6,8,10,13,15,17,19,21,23(31),24,26,28-pentadecaene
SMILESc1ccc2cc(-n3c4ccccc4c4cc5c6ccccc6c6cc7c(cc6c5cc43)sc3ccccc37)ncc2c1
InChIInChI=1S/C39H22N2S/c1-2-10-24-22-40-39(17-23(24)9-1)41-35-15-7-5-13-27(35)33-18-29-25-11-3-4-12-26(25)30-19-34-28-14-6-8-16-37(28)42-38(34)21-32(30)31(29)20-36(33)41/h1-22H
InChIKeyHLWLTXMLUSJZDM-UHFFFAOYSA-N
MW550.69 g/mol
LogP11.16
Rot. Bonds1

About 30-isoquinolin-3-yl-5-thia-30-azaoctacyclo[19.11.0.02,14.04,12.06,11.015,20.023,31.024,29]dotriaconta-1(32),2,4(12),6,8,10,13,15,17,19,21,23(31),24,26,28-pentadecaene

30-isoquinolin-3-yl-5-thia-30-azaoctacyclo[19.11.0.02,14.04,12.06,11.015,20.023,31.024,29]dotriaconta-1(32),2,4(12),6,8,10,13,15,17,19,21,23(31),24,26,28-pentadecaene (PubChem CID 118361055) has the molecular formula C39H22N2S and a molecular weight of 550.69 g/mol. Its IUPAC name is 30-isoquinolin-3-yl-5-thia-30-azaoctacyclo[19.11.0.02,14.04,12.06,11.015,20.023,31.024,29]dotriaconta-1(32),2,4(12),6,8,10,13,15,17,19,21,23(31),24,26,28-pentadecaene.

Molecular Properties

Compound Name30-isoquinolin-3-yl-5-thia-30-azaoctacyclo[19.11.0.02,14.04,12.06,11.015,20.023,31.024,29]dotriaconta-1(32),2,4(12),6,8,10,13,15,17,19,21,23(31),24,26,28-pentadecaene
PubChem CID118361055
Molecular FormulaC39H22N2S
Molecular Weight550.69 g/mol
Exact Mass550.15
IUPAC Name30-isoquinolin-3-yl-5-thia-30-azaoctacyclo[19.11.0.02,14.04,12.06,11.015,20.023,31.024,29]dotriaconta-1(32),2,4(12),6,8,10,13,15,17,19,21,23(31),24,26,28-pentadecaene
SMILESc1ccc2cc(-n3c4ccccc4c4cc5c6ccccc6c6cc7c(cc6c5cc43)sc3ccccc37)ncc2c1
InChIInChI=1S/C39H22N2S/c1-2-10-24-22-40-39(17-23(24)9-1)41-35-15-7-5-13-27(35)33-18-29-25-11-3-4-12-26(25)30-19-34-28-14-6-8-16-37(28)42-38(34)21-32(30)31(29)20-36(33)41/h1-22H
InChIKeyHLWLTXMLUSJZDM-UHFFFAOYSA-N
XLogP11.16
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.69
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 30-isoquinolin-3-yl-5-thia-30-azaoctacyclo[19.11.0.02,14.04,12.06,11.015,20.023,31.024,29]dotriaconta-1(32),2,4(12),6,8,10,13,15,17,19,21,23(31),24,26,28-pentadecaene with MolForge

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Related Compounds

11-pyridin-2-yl-[1]benzothiolo[3,2-b]carbazole
CID 118488537
11-[5-(2,6-diphenyl-4-pyridinyl)-2-pyridinyl]-[1]benzothiolo[3,2-b]carbazole
CID 118502886
3-(3-methylcarbazol-9-yl)-[1]benzothiolo[2,3-c]pyridine
CID 165160549
24-phenyl-11-thia-16,24-diazaoctacyclo[19.11.0.02,14.04,12.05,10.015,20.023,31.025,30]dotriaconta-1,3,5,7,9,12,14,16,18,20,22,25,27,29,31-pentadecaene
CID 140956620
11-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-b]carbazole
CID 138569013
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]carbazole
CID 67472142
11-isoquinolin-3-yl-5-[3-(4-phenylphenyl)phenyl]indolo[3,2-b]carbazole
CID 140944165
11-(1-naphthalen-2-ylbenzimidazol-2-yl)-[1]benzothiolo[3,2-b]carbazole
CID 118502874
7-(4,6-dichloro-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-b]carbazole
CID 177252934
7-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-b]carbazole
CID 118503110
11-(4-iodophenyl)-[1]benzothiolo[3,2-b]carbazole
CID 126517447
10-dibenzothiophen-2-yl-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
CID 121324812

Frequently Asked Questions

What is the IUPAC name of 30-isoquinolin-3-yl-5-thia-30-azaoctacyclo[19.11.0.02,14.04,12.06,11.015,20.023,31.024,29]dotriaconta-1(32),2,4(12),6,8,10,13,15,17,19,21,23(31),24,26,28-pentadecaene?
The IUPAC name of 30-isoquinolin-3-yl-5-thia-30-azaoctacyclo[19.11.0.02,14.04,12.06,11.015,20.023,31.024,29]dotriaconta-1(32),2,4(12),6,8,10,13,15,17,19,21,23(31),24,26,28-pentadecaene (CID 118361055) is 30-isoquinolin-3-yl-5-thia-30-azaoctacyclo[19.11.0.02,14.04,12.06,11.015,20.023,31.024,29]dotriaconta-1(32),2,4(12),6,8,10,13,15,17,19,21,23(31),24,26,28-pentadecaene.
What is the SMILES notation for 30-isoquinolin-3-yl-5-thia-30-azaoctacyclo[19.11.0.02,14.04,12.06,11.015,20.023,31.024,29]dotriaconta-1(32),2,4(12),6,8,10,13,15,17,19,21,23(31),24,26,28-pentadecaene?
The canonical SMILES for 30-isoquinolin-3-yl-5-thia-30-azaoctacyclo[19.11.0.02,14.04,12.06,11.015,20.023,31.024,29]dotriaconta-1(32),2,4(12),6,8,10,13,15,17,19,21,23(31),24,26,28-pentadecaene is c1ccc2cc(-n3c4ccccc4c4cc5c6ccccc6c6cc7c(cc6c5cc43)sc3ccccc37)ncc2c1.
What is the InChIKey of 30-isoquinolin-3-yl-5-thia-30-azaoctacyclo[19.11.0.02,14.04,12.06,11.015,20.023,31.024,29]dotriaconta-1(32),2,4(12),6,8,10,13,15,17,19,21,23(31),24,26,28-pentadecaene?
The InChIKey is HLWLTXMLUSJZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N2S/c1-2-10-24-22-40-39(17-23(24)9-1)41-35-15-7-5-13-27(35)33-18-29-25-11-3-4-12-26(25)30-19-34-28-14-6-8-16-37(28)42-38(34)21-32(30)31(29)20-36(33)41/h1-22H.
What are the key properties of 30-isoquinolin-3-yl-5-thia-30-azaoctacyclo[19.11.0.02,14.04,12.06,11.015,20.023,31.024,29]dotriaconta-1(32),2,4(12),6,8,10,13,15,17,19,21,23(31),24,26,28-pentadecaene?
30-isoquinolin-3-yl-5-thia-30-azaoctacyclo[19.11.0.02,14.04,12.06,11.015,20.023,31.024,29]dotriaconta-1(32),2,4(12),6,8,10,13,15,17,19,21,23(31),24,26,28-pentadecaene has a molecular weight of 550.69 g/mol, XLogP of 11.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 30-isoquinolin-3-yl-5-thia-30-azaoctacyclo[19.11.0.02,14.04,12.06,11.015,20.023,31.024,29]dotriaconta-1(32),2,4(12),6,8,10,13,15,17,19,21,23(31),24,26,28-pentadecaene is sourced from PubChem (CID 118361055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).