17-phenyl-13-(4-phenylphenyl)-9,11-dithia-13-azapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14(19),15,17-octaene

C34H21NS2 — CID 171742511

IUPAC17-phenyl-13-(4-phenylphenyl)-9,11-dithia-13-azapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14(19),15,17-octaene
SMILESc1ccc(-c2ccc(-n3c4ccc(-c5ccccc5)cc4c4c5c(sc6ccccc65)sc43)cc2)cc1
InChIInChI=1S/C34H21NS2/c1-3-9-22(10-4-1)24-15-18-26(19-16-24)35-29-20-17-25(23-11-5-2-6-12-23)21-28(29)31-32-27-13-7-8-14-30(27)36-34(32)37-33(31)35/h1-21H
InChIKeyWAGHKHRKXPEBND-UHFFFAOYSA-N
MW507.68 g/mol
LogP10.55
Rot. Bonds3

About 17-phenyl-13-(4-phenylphenyl)-9,11-dithia-13-azapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14(19),15,17-octaene

17-phenyl-13-(4-phenylphenyl)-9,11-dithia-13-azapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14(19),15,17-octaene (PubChem CID 171742511) has the molecular formula C34H21NS2 and a molecular weight of 507.68 g/mol. Its IUPAC name is 17-phenyl-13-(4-phenylphenyl)-9,11-dithia-13-azapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14(19),15,17-octaene.

Molecular Properties

Compound Name17-phenyl-13-(4-phenylphenyl)-9,11-dithia-13-azapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14(19),15,17-octaene
PubChem CID171742511
Molecular FormulaC34H21NS2
Molecular Weight507.68 g/mol
Exact Mass507.11
IUPAC Name17-phenyl-13-(4-phenylphenyl)-9,11-dithia-13-azapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14(19),15,17-octaene
SMILESc1ccc(-c2ccc(-n3c4ccc(-c5ccccc5)cc4c4c5c(sc6ccccc65)sc43)cc2)cc1
InChIInChI=1S/C34H21NS2/c1-3-9-22(10-4-1)24-15-18-26(19-16-24)35-29-20-17-25(23-11-5-2-6-12-23)21-28(29)31-32-27-13-7-8-14-30(27)36-34(32)37-33(31)35/h1-21H
InChIKeyWAGHKHRKXPEBND-UHFFFAOYSA-N
XLogP10.55
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 17-phenyl-13-(4-phenylphenyl)-9,11-dithia-13-azapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14(19),15,17-octaene with MolForge

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Related Compounds

24-(4-phenylphenyl)-20-[4-[24-(4-phenylphenyl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-20-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 129038210
14-phenyl-18-(4-phenylphenyl)-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 122593601
6-(3-phenylphenyl)-9-[6-(3-phenylphenyl)-[1]benzothiolo[2,3-b]indol-9-yl]-[1]benzofuro[2,3-b]indole;6-(4-phenylphenyl)-9-[6-(4-phenylphenyl)-[1]benzothiolo[2,3-b]indol-9-yl]-[1]benzofuro[2,3-b]indole
CID 159864008
14-phenyl-18-(14-phenyl-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-nonaen-18-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 122593675
6-phenyl-8-[4-(10-phenylanthracen-9-yl)phenyl]-[1]benzothiolo[2,3-b]indole
CID 166871512
14-(4-phenylphenyl)-18-[4-[4-[14-(4-phenylphenyl)-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-nonaen-18-yl]naphthalen-1-yl]naphthalen-1-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 122593702
8-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenyl-[1]benzothiolo[2,3-b]indole
CID 165168817
14-[4-[4-[3-(3-phenylphenyl)carbazol-9-yl]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 167193582
3-(9-dibenzothiophen-3-ylcarbazol-3-yl)-6-phenyl-9-(4-phenylphenyl)carbazole
CID 170072646
6-phenyl-2-(10-phenylanthracen-9-yl)-[1]benzothiolo[2,3-b]indole
CID 166872695
2,6,9-triphenyl-5-[8-(2,6,9-triphenylindolo[2,3-b]indol-5-yl)dibenzothiophen-2-yl]indolo[2,3-b]indole
CID 152801477
9-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-3-(3-phenylphenyl)carbazole
CID 163975488

Frequently Asked Questions

What is the IUPAC name of 17-phenyl-13-(4-phenylphenyl)-9,11-dithia-13-azapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14(19),15,17-octaene?
The IUPAC name of 17-phenyl-13-(4-phenylphenyl)-9,11-dithia-13-azapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14(19),15,17-octaene (CID 171742511) is 17-phenyl-13-(4-phenylphenyl)-9,11-dithia-13-azapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14(19),15,17-octaene.
What is the SMILES notation for 17-phenyl-13-(4-phenylphenyl)-9,11-dithia-13-azapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14(19),15,17-octaene?
The canonical SMILES for 17-phenyl-13-(4-phenylphenyl)-9,11-dithia-13-azapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14(19),15,17-octaene is c1ccc(-c2ccc(-n3c4ccc(-c5ccccc5)cc4c4c5c(sc6ccccc65)sc43)cc2)cc1.
What is the InChIKey of 17-phenyl-13-(4-phenylphenyl)-9,11-dithia-13-azapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14(19),15,17-octaene?
The InChIKey is WAGHKHRKXPEBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21NS2/c1-3-9-22(10-4-1)24-15-18-26(19-16-24)35-29-20-17-25(23-11-5-2-6-12-23)21-28(29)31-32-27-13-7-8-14-30(27)36-34(32)37-33(31)35/h1-21H.
What are the key properties of 17-phenyl-13-(4-phenylphenyl)-9,11-dithia-13-azapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14(19),15,17-octaene?
17-phenyl-13-(4-phenylphenyl)-9,11-dithia-13-azapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14(19),15,17-octaene has a molecular weight of 507.68 g/mol, XLogP of 10.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-phenyl-13-(4-phenylphenyl)-9,11-dithia-13-azapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3,5,7,14(19),15,17-octaene is sourced from PubChem (CID 171742511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).