7-(4-pyren-2-ylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene

C44H24S2 — CID 167351626

IUPAC7-(4-pyren-2-ylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
SMILESc1ccc2cc3c(cc2c1)sc1c2cc4ccc(-c5ccc(-c6cc7ccc8cccc9ccc(c6)c7c89)cc5)cc4cc2sc31
InChIInChI=1S/C44H24S2/c1-2-5-30-23-39-37(21-29(30)4-1)43-44(45-39)38-22-32-15-14-31(18-36(32)24-40(38)46-43)25-8-10-26(11-9-25)35-19-33-16-12-27-6-3-7-28-13-17-34(20-35)42(33)41(27)28/h1-24H
InChIKeyUGFLSWGALDPOFR-UHFFFAOYSA-N
MW616.81 g/mol
LogP13.81
Rot. Bonds2

About 7-(4-pyren-2-ylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene

7-(4-pyren-2-ylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene (PubChem CID 167351626) has the molecular formula C44H24S2 and a molecular weight of 616.81 g/mol. Its IUPAC name is 7-(4-pyren-2-ylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene.

Molecular Properties

Compound Name7-(4-pyren-2-ylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
PubChem CID167351626
Molecular FormulaC44H24S2
Molecular Weight616.81 g/mol
Exact Mass616.13
IUPAC Name7-(4-pyren-2-ylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
SMILESc1ccc2cc3c(cc2c1)sc1c2cc4ccc(-c5ccc(-c6cc7ccc8cccc9ccc(c6)c7c89)cc5)cc4cc2sc31
InChIInChI=1S/C44H24S2/c1-2-5-30-23-39-37(21-29(30)4-1)43-44(45-39)38-22-32-15-14-31(18-36(32)24-40(38)46-43)25-8-10-26(11-9-25)35-19-33-16-12-27-6-3-7-28-13-17-34(20-35)42(33)41(27)28/h1-24H
InChIKeyUGFLSWGALDPOFR-UHFFFAOYSA-N
XLogP13.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.81
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-(4-pyren-2-ylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene with MolForge

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Related Compounds

7-[6-(2-phenyl-1-benzothiophen-5-yl)naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167363996
6-[6-(2-phenyl-1-benzothiophen-6-yl)naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167364033
7-[6-[2-(1-benzothiophen-2-yl)-1-benzothiophen-6-yl]naphthalen-2-yl]-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene
CID 167363981
2-[4-[4-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-6-yl)phenyl]phenyl]-1-benzofuran
CID 163877703
5-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)-2-[4-(4-phenylphenyl)phenyl]pyridine
CID 167363960
2-(4-pyren-2-ylphenyl)pyrene
CID 140856020
7-ethyl-17-phenyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
CID 134295294
5-(1-benzothiophen-2-yl)-2-[4-(12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaen-7-yl)phenyl]pyridine
CID 167364034
9-pyren-2-ylnaphtho[2,1-b][1]benzothiole
CID 139341390
9-(3-fluoranthen-2-ylphenyl)naphtho[2,3-b][1]benzothiole
CID 130295327
2,7-bis(4-phenanthren-2-ylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 162689961
3-naphthalen-2-yl-9-pyren-2-ylchrysene
CID 140818399

Frequently Asked Questions

What is the IUPAC name of 7-(4-pyren-2-ylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene?
The IUPAC name of 7-(4-pyren-2-ylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene (CID 167351626) is 7-(4-pyren-2-ylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene.
What is the SMILES notation for 7-(4-pyren-2-ylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene?
The canonical SMILES for 7-(4-pyren-2-ylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene is c1ccc2cc3c(cc2c1)sc1c2cc4ccc(-c5ccc(-c6cc7ccc8cccc9ccc(c6)c7c89)cc5)cc4cc2sc31.
What is the InChIKey of 7-(4-pyren-2-ylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene?
The InChIKey is UGFLSWGALDPOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24S2/c1-2-5-30-23-39-37(21-29(30)4-1)43-44(45-39)38-22-32-15-14-31(18-36(32)24-40(38)46-43)25-8-10-26(11-9-25)35-19-33-16-12-27-6-3-7-28-13-17-34(20-35)42(33)41(27)28/h1-24H.
What are the key properties of 7-(4-pyren-2-ylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene?
7-(4-pyren-2-ylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene has a molecular weight of 616.81 g/mol, XLogP of 13.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-pyren-2-ylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,22-undecaene is sourced from PubChem (CID 167351626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).