5,18-diphenyl-11-(3-phenylphenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene

C42H26S2 — CID 58004012

IUPAC5,18-diphenyl-11-(3-phenylphenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
SMILESc1ccc(-c2cccc(-c3cc4sc5ccc(-c6ccccc6)cc5c4c4c3sc3ccc(-c5ccccc5)cc34)c2)cc1
InChIInChI=1S/C42H26S2/c1-4-11-27(12-5-1)30-17-10-18-33(23-30)34-26-39-40(35-24-31(19-21-37(35)43-39)28-13-6-2-7-14-28)41-36-25-32(29-15-8-3-9-16-29)20-22-38(36)44-42(34)41/h1-26H
InChIKeyHXBQYSZNRJFOOJ-UHFFFAOYSA-N
MW594.80 g/mol
LogP13.09
Rot. Bonds4

About 5,18-diphenyl-11-(3-phenylphenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene

5,18-diphenyl-11-(3-phenylphenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene (PubChem CID 58004012) has the molecular formula C42H26S2 and a molecular weight of 594.80 g/mol. Its IUPAC name is 5,18-diphenyl-11-(3-phenylphenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene.

Molecular Properties

Compound Name5,18-diphenyl-11-(3-phenylphenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
PubChem CID58004012
Molecular FormulaC42H26S2
Molecular Weight594.80 g/mol
Exact Mass594.15
IUPAC Name5,18-diphenyl-11-(3-phenylphenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
SMILESc1ccc(-c2cccc(-c3cc4sc5ccc(-c6ccccc6)cc5c4c4c3sc3ccc(-c5ccccc5)cc34)c2)cc1
InChIInChI=1S/C42H26S2/c1-4-11-27(12-5-1)30-17-10-18-33(23-30)34-26-39-40(35-24-31(19-21-37(35)43-39)28-13-6-2-7-14-28)41-36-25-32(29-15-8-3-9-16-29)20-22-38(36)44-42(34)41/h1-26H
InChIKeyHXBQYSZNRJFOOJ-UHFFFAOYSA-N
XLogP13.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.80
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5,18-diphenyl-11-(3-phenylphenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene with MolForge

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Related Compounds

4-phenyl-2,8-bis(3-phenylphenyl)dibenzothiophene
CID 141356979
9-(18-carbazol-9-yl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)carbazole;3-(18-carbazol-9-yl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)-6,9-diphenylcarbazole;9-(18-carbazol-9-yl-11-phenyl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)carbazole;9-[18-carbazol-9-yl-11-(3-phenylphenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]carbazole;9-[18-(8-phenyldibenzofuran-2-yl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]carbazole;9-[18-(3-phenylphenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl]carbazole
CID 161267106
6-[3-(4-phenylphenyl)phenyl]-2-triphenylen-2-yldibenzothiophene
CID 118349922
2-chloro-4-phenyl-6-[6-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-yl]-1,3,5-triazine
CID 138519538
4-[3-(4-phenylphenyl)phenyl]-2-triphenylen-2-yldibenzothiophene
CID 118349921
4-[4-[8-(3-dibenzothiophen-4-ylphenyl)dibenzothiophen-2-yl]phenyl]-N,N-diphenylaniline
CID 90076337
N,4-diphenyl-N-[4-[3-(8-phenyldibenzothiophen-2-yl)phenyl]phenyl]aniline
CID 121296540
2,4-diphenyl-6-[8-[3-[3-(3-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134199031
2,4-diphenyl-6-[8-[3-(2-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[8-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine;2,4-diphenyl-6-[8-[4-[4-(4-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 159903091
5-[3-(10-phenylanthracen-9-yl)phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene
CID 130190837
6-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole
CID 152839669
6-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-2-[6-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophen-1-yl]dibenzothiophene
CID 153066120

Frequently Asked Questions

What is the IUPAC name of 5,18-diphenyl-11-(3-phenylphenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene?
The IUPAC name of 5,18-diphenyl-11-(3-phenylphenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene (CID 58004012) is 5,18-diphenyl-11-(3-phenylphenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene.
What is the SMILES notation for 5,18-diphenyl-11-(3-phenylphenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene?
The canonical SMILES for 5,18-diphenyl-11-(3-phenylphenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene is c1ccc(-c2cccc(-c3cc4sc5ccc(-c6ccccc6)cc5c4c4c3sc3ccc(-c5ccccc5)cc34)c2)cc1.
What is the InChIKey of 5,18-diphenyl-11-(3-phenylphenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene?
The InChIKey is HXBQYSZNRJFOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26S2/c1-4-11-27(12-5-1)30-17-10-18-33(23-30)34-26-39-40(35-24-31(19-21-37(35)43-39)28-13-6-2-7-14-28)41-36-25-32(29-15-8-3-9-16-29)20-22-38(36)44-42(34)41/h1-26H.
What are the key properties of 5,18-diphenyl-11-(3-phenylphenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene?
5,18-diphenyl-11-(3-phenylphenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene has a molecular weight of 594.80 g/mol, XLogP of 13.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,18-diphenyl-11-(3-phenylphenyl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene is sourced from PubChem (CID 58004012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).