14-triphenylen-2-yl-9-thia-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

C35H20N2S — CID 138639783

IUPAC14-triphenylen-2-yl-9-thia-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
SMILESc1ccc2c(c1)c1ccccc1c1cc(-n3c4ccccc4c4c5c(ccc43)sc3ncccc35)ccc21
InChIInChI=1S/C35H20N2S/c1-2-10-24-22(8-1)23-9-3-4-11-25(23)29-20-21(15-16-26(24)29)37-30-14-6-5-12-27(30)33-31(37)17-18-32-34(33)28-13-7-19-36-35(28)38-32/h1-20H
InChIKeySJKPLVWVLULURR-UHFFFAOYSA-N
MW500.63 g/mol
LogP10.01
Rot. Bonds1

About 14-triphenylen-2-yl-9-thia-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

14-triphenylen-2-yl-9-thia-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (PubChem CID 138639783) has the molecular formula C35H20N2S and a molecular weight of 500.63 g/mol. Its IUPAC name is 14-triphenylen-2-yl-9-thia-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

Molecular Properties

Compound Name14-triphenylen-2-yl-9-thia-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
PubChem CID138639783
Molecular FormulaC35H20N2S
Molecular Weight500.63 g/mol
Exact Mass500.13
IUPAC Name14-triphenylen-2-yl-9-thia-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
SMILESc1ccc2c(c1)c1ccccc1c1cc(-n3c4ccccc4c4c5c(ccc43)sc3ncccc35)ccc21
InChIInChI=1S/C35H20N2S/c1-2-10-24-22(8-1)23-9-3-4-11-25(23)29-20-21(15-16-26(24)29)37-30-14-6-5-12-27(30)33-31(37)17-18-32-34(33)28-13-7-19-36-35(28)38-32/h1-20H
InChIKeySJKPLVWVLULURR-UHFFFAOYSA-N
XLogP10.01
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 14-triphenylen-2-yl-9-thia-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene with MolForge

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Related Compounds

7-(9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-[1]benzothiolo[2,3-b]pyridine
CID 122599890
20-triphenylen-2-yl-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 138639920
20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-7,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 138639905
9-[6,10-di(carbazol-9-yl)triphenylen-2-yl]carbazole
CID 122548627
14-[4-[4-[4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 167193395
9-(3,5-diphenylphenyl)-14-triphenylen-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 126731378
18-carbazol-9-yl-14-naphthalen-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 122593667
triphenyl-[3-[3-[3-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)carbazol-9-yl]carbazol-9-yl]phenyl]silane
CID 166588745
9-(8-pyrido[2,3-b]indol-9-yldibenzothiophen-2-yl)pyrido[2,3-b]indole
CID 132568147
6-(12-nonacyclo[22.18.0.03,22.04,9.010,15.016,21.025,30.031,36.037,42]dotetraconta-1,3(22),4,6,8,10(15),11,13,16,18,20,23,25,27,29,31,33,35,37,39,41-henicosaenyl)-5-pyrimidin-2-ylindolo[2,3-b]indole
CID 137458290
9-(27-carbazol-9-yl-20-thianonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaen-13-yl)carbazole
CID 90347227
22-triphenylen-2-yl-6-thia-22-azahexacyclo[15.4.1.05,21.07,20.010,19.013,18]docosa-1(21),2,4,7(20),8,10(19),11,13(18),14,16-decaene
CID 135130613

Frequently Asked Questions

What is the IUPAC name of 14-triphenylen-2-yl-9-thia-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The IUPAC name of 14-triphenylen-2-yl-9-thia-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (CID 138639783) is 14-triphenylen-2-yl-9-thia-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.
What is the SMILES notation for 14-triphenylen-2-yl-9-thia-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The canonical SMILES for 14-triphenylen-2-yl-9-thia-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is c1ccc2c(c1)c1ccccc1c1cc(-n3c4ccccc4c4c5c(ccc43)sc3ncccc35)ccc21.
What is the InChIKey of 14-triphenylen-2-yl-9-thia-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The InChIKey is SJKPLVWVLULURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N2S/c1-2-10-24-22(8-1)23-9-3-4-11-25(23)29-20-21(15-16-26(24)29)37-30-14-6-5-12-27(30)33-31(37)17-18-32-34(33)28-13-7-19-36-35(28)38-32/h1-20H.
What are the key properties of 14-triphenylen-2-yl-9-thia-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
14-triphenylen-2-yl-9-thia-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene has a molecular weight of 500.63 g/mol, XLogP of 10.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-triphenylen-2-yl-9-thia-7,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is sourced from PubChem (CID 138639783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).