20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C32H19NS2 — CID 123262812

IUPAC20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESCc1ccnc2c(-c3cccc4c3sc3ccccc34)cc3cc4c(cc3c12)sc1ccccc14
InChIInChI=1S/C32H19NS2/c1-18-13-14-33-31-26(23-10-6-9-22-20-7-2-5-12-28(20)35-32(22)23)16-19-15-25-21-8-3-4-11-27(21)34-29(25)17-24(19)30(18)31/h2-17H,1H3
InChIKeyPAFFMHVQRGGBQV-UHFFFAOYSA-N
MW481.65 g/mol
LogP10.10
Rot. Bonds1

About 20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 123262812) has the molecular formula C32H19NS2 and a molecular weight of 481.65 g/mol. Its IUPAC name is 20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

Compound Name20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
PubChem CID123262812
Molecular FormulaC32H19NS2
Molecular Weight481.65 g/mol
Exact Mass481.10
IUPAC Name20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESCc1ccnc2c(-c3cccc4c3sc3ccccc34)cc3cc4c(cc3c12)sc1ccccc14
InChIInChI=1S/C32H19NS2/c1-18-13-14-33-31-26(23-10-6-9-22-20-7-2-5-12-28(20)35-32(22)23)16-19-15-25-21-8-3-4-11-27(21)34-29(25)17-24(19)30(18)31/h2-17H,1H3
InChIKeyPAFFMHVQRGGBQV-UHFFFAOYSA-N
XLogP10.10
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.65
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyridine
CID 89369534
3-(7-methyldibenzothiophen-4-yl)-[1]benzothiolo[2,3-c]pyridine
CID 162500388
2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline
CID 90050277
4-(5-dibenzothiophen-4-ylpyren-1-yl)dibenzothiophene
CID 176846423
4-[4-[3-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenyl]-2,5-dimethylphenyl]dibenzothiophene
CID 59386402
10-[4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063369
12-dibenzothiophen-4-yl-22,25-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2,4,6,8(13),9,11,14,16,18,21,23,25,27-tetradecaene
CID 137294930
6-[3-[3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063415
2-dibenzothiophen-4-yl-4,6-dimethyl-1,3,5-triazine
CID 134472341
21,31-dithia-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene
CID 163606000
10-(4-dibenzothiophen-2-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyrazine;10-[2-(2-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine;10-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 160852164

Frequently Asked Questions

What is the IUPAC name of 20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The IUPAC name of 20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 123262812) is 20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.
What is the SMILES notation for 20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The canonical SMILES for 20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is Cc1ccnc2c(-c3cccc4c3sc3ccccc34)cc3cc4c(cc3c12)sc1ccccc14.
What is the InChIKey of 20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The InChIKey is PAFFMHVQRGGBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19NS2/c1-18-13-14-33-31-26(23-10-6-9-22-20-7-2-5-12-28(20)35-32(22)23)16-19-15-25-21-8-3-4-11-27(21)34-29(25)17-24(19)30(18)31/h2-17H,1H3.
What are the key properties of 20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 481.65 g/mol, XLogP of 10.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-dibenzothiophen-4-yl-15-methyl-10-thia-18-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 123262812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).