19-(3-triphenylen-2-ylphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene

C44H26S — CID 90337097

IUPAC19-(3-triphenylen-2-ylphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
SMILESc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2ccc3ccc4ccc5c6ccccc6sc5c4c3c2)c1
InChIInChI=1S/C44H26S/c1-2-12-35-33(10-1)34-11-3-4-13-36(34)41-26-32(21-22-37(35)41)30-9-7-8-29(24-30)31-19-17-27-16-18-28-20-23-39-38-14-5-6-15-42(38)45-44(39)43(28)40(27)25-31/h1-26H
InChIKeyINCXYCYENLLQBJ-UHFFFAOYSA-N
MW586.76 g/mol
LogP13.15
Rot. Bonds2

About 19-(3-triphenylen-2-ylphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene

19-(3-triphenylen-2-ylphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene (PubChem CID 90337097) has the molecular formula C44H26S and a molecular weight of 586.76 g/mol. Its IUPAC name is 19-(3-triphenylen-2-ylphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene.

Molecular Properties

Compound Name19-(3-triphenylen-2-ylphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
PubChem CID90337097
Molecular FormulaC44H26S
Molecular Weight586.76 g/mol
Exact Mass586.18
IUPAC Name19-(3-triphenylen-2-ylphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
SMILESc1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2ccc3ccc4ccc5c6ccccc6sc5c4c3c2)c1
InChIInChI=1S/C44H26S/c1-2-12-35-33(10-1)34-11-3-4-13-36(34)41-26-32(21-22-37(35)41)30-9-7-8-29(24-30)31-19-17-27-16-18-28-20-23-39-38-14-5-6-15-42(38)45-44(39)43(28)40(27)25-31/h1-26H
InChIKeyINCXYCYENLLQBJ-UHFFFAOYSA-N
XLogP13.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.76
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 19-(3-triphenylen-2-ylphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene with MolForge

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Related Compounds

4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
5-[10-(3-phenylphenyl)anthracen-9-yl]-16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene
CID 147541455
2-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 90295288
2-[3-[7-(3-dibenzothiophen-2-ylphenyl)triphenylen-2-yl]phenyl]dibenzothiophene
CID 118490703
7-[4-(10-phenylanthracen-9-yl)phenyl]-3,23-dithiahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14,16(24),17,19,21-undecaene
CID 130213013
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
5-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaene
CID 122426610
2,4-diphenyl-6-[2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-19-yl)phenyl]-1,3,5-triazine
CID 170268952
10-(3-triphenylen-2-ylphenyl)naphtho[2,1-b][1]benzothiole
CID 155401269
2-dibenzothiophen-4-yl-4-[3-(4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 137393565
19-chloro-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 90267086
2-phenyl-4-(3-phenylphenyl)-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-17-yl)-1,3,5-triazine
CID 170268599

Frequently Asked Questions

What is the IUPAC name of 19-(3-triphenylen-2-ylphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
The IUPAC name of 19-(3-triphenylen-2-ylphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene (CID 90337097) is 19-(3-triphenylen-2-ylphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene.
What is the SMILES notation for 19-(3-triphenylen-2-ylphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
The canonical SMILES for 19-(3-triphenylen-2-ylphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene is c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2ccc3ccc4ccc5c6ccccc6sc5c4c3c2)c1.
What is the InChIKey of 19-(3-triphenylen-2-ylphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
The InChIKey is INCXYCYENLLQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26S/c1-2-12-35-33(10-1)34-11-3-4-13-36(34)41-26-32(21-22-37(35)41)30-9-7-8-29(24-30)31-19-17-27-16-18-28-20-23-39-38-14-5-6-15-42(38)45-44(39)43(28)40(27)25-31/h1-26H.
What are the key properties of 19-(3-triphenylen-2-ylphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
19-(3-triphenylen-2-ylphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene has a molecular weight of 586.76 g/mol, XLogP of 13.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(3-triphenylen-2-ylphenyl)-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene is sourced from PubChem (CID 90337097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).