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

C42H24OS2 — CID 163877703

IUPAC2-[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
SMILESc1ccc2cc3c(cc2c1)sc1c2cc4cc(-c5ccc(-c6ccc(-c7cc8ccccc8o7)cc6)cc5)ccc4cc2sc31
InChIInChI=1S/C42H24OS2/c1-2-6-30-23-39-35(20-29(30)5-1)41-42(44-39)36-21-34-19-31(17-18-32(34)24-40(36)45-41)27-11-9-25(10-12-27)26-13-15-28(16-14-26)38-22-33-7-3-4-8-37(33)43-38/h1-24H
InChIKeyPQJNHEXJFVMBCP-UHFFFAOYSA-N
MW608.79 g/mol
LogP13.32
Rot. Bonds3

About 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

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 (PubChem CID 163877703) has the molecular formula C42H24OS2 and a molecular weight of 608.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID163877703
Molecular FormulaC42H24OS2
Molecular Weight608.79 g/mol
Exact Mass608.13
IUPAC Name2-[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
SMILESc1ccc2cc3c(cc2c1)sc1c2cc4cc(-c5ccc(-c6ccc(-c7cc8ccccc8o7)cc6)cc5)ccc4cc2sc31
InChIInChI=1S/C42H24OS2/c1-2-6-30-23-39-35(20-29(30)5-1)41-42(44-39)36-21-34-19-31(17-18-32(34)24-40(36)45-41)27-11-9-25(10-12-27)26-13-15-28(16-14-26)38-22-33-7-3-4-8-37(33)43-38/h1-24H
InChIKeyPQJNHEXJFVMBCP-UHFFFAOYSA-N
XLogP13.32
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.79
LogP ≤ 513.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

2-[3-[7-[4-(1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]-1-benzofuran
CID 138646488
5-phenyl-2-[4-[2-[4-(5-phenyl-1-benzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-7-yl]phenyl]-1-benzofuran
CID 138646490
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
2-[4-(1-benzofuran-2-yl)phenyl]-4-dibenzothiophen-3-yl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 146183170
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
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
N-[4-(1-benzofuran-2-yl)phenyl]-N-[4-[4-(1-benzofuran-2-yl)phenyl]phenyl]-4-phenylaniline;N,N-bis[4-(1-benzofuran-2-yl)phenyl]-4-naphthalen-2-ylaniline;N,N-bis[4-(1-benzofuran-2-yl)phenyl]-4-(4-naphthalen-2-ylphenyl)aniline;N,4-bis[4-(1-benzofuran-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)aniline
CID 165046109
18-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-3-oxa-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130185814
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
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-(4-methoxyphenyl)phenyl]-1-benzofuran
CID 141017099
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2cc3c(cc2c1)sc1c2cc4cc(-c5ccc(-c6ccc(-c7cc8ccccc8o7)cc6)cc5)ccc4cc2sc31.
What is the InChIKey of 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?
The InChIKey is PQJNHEXJFVMBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24OS2/c1-2-6-30-23-39-35(20-29(30)5-1)41-42(44-39)36-21-34-19-31(17-18-32(34)24-40(36)45-41)27-11-9-25(10-12-27)26-13-15-28(16-14-26)38-22-33-7-3-4-8-37(33)43-38/h1-24H.
What are the key properties of 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?
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 has a molecular weight of 608.79 g/mol, XLogP of 13.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163877703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).