2-(22-naphthalen-2-yl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaenyl)-1-benzothiophene

C45H28S — CID 59413455

IUPAC2-(22-naphthalen-2-yl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaenyl)-1-benzothiophene
SMILESc1ccc2cc(-c3ccc4c(c3)Cc3cc5c(cc3-4)Cc3cc4c(cc3-5)Cc3cc(-c5cc6ccccc6s5)ccc3-4)ccc2c1
InChIInChI=1S/C45H28S/c1-2-6-27-15-28(10-9-26(27)5-1)29-11-13-38-32(16-29)18-34-23-42-36(21-40(34)38)20-37-22-41-35(24-43(37)42)19-33-17-31(12-14-39(33)41)45-25-30-7-3-4-8-44(30)46-45/h1-17,21-25H,18-20H2
InChIKeyWIVGMEGUDURJHE-UHFFFAOYSA-N
MW600.79 g/mol
LogP12.10
Rot. Bonds2

About 2-(22-naphthalen-2-yl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaenyl)-1-benzothiophene

2-(22-naphthalen-2-yl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaenyl)-1-benzothiophene (PubChem CID 59413455) has the molecular formula C45H28S and a molecular weight of 600.79 g/mol. Its IUPAC name is 2-(22-naphthalen-2-yl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaenyl)-1-benzothiophene.

Molecular Properties

Compound Name2-(22-naphthalen-2-yl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaenyl)-1-benzothiophene
PubChem CID59413455
Molecular FormulaC45H28S
Molecular Weight600.79 g/mol
Exact Mass600.19
IUPAC Name2-(22-naphthalen-2-yl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaenyl)-1-benzothiophene
SMILESc1ccc2cc(-c3ccc4c(c3)Cc3cc5c(cc3-4)Cc3cc4c(cc3-5)Cc3cc(-c5cc6ccccc6s5)ccc3-4)ccc2c1
InChIInChI=1S/C45H28S/c1-2-6-27-15-28(10-9-26(27)5-1)29-11-13-38-32(16-29)18-34-23-42-36(21-40(34)38)20-37-22-41-35(24-43(37)42)19-33-17-31(12-14-39(33)41)45-25-30-7-3-4-8-44(30)46-45/h1-17,21-25H,18-20H2
InChIKeyWIVGMEGUDURJHE-UHFFFAOYSA-N
XLogP12.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.79
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(22-naphthalen-2-yl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaenyl)-1-benzothiophene with MolForge

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Related Compounds

2,5-bis(9H-fluoren-2-yl)thieno[3,2-b]thiophene
CID 59779545
2,6-bis(4-naphthalen-2-ylphenyl)thieno[2,3-f][1]benzothiole
CID 156519650
2-chrysen-2-yl-1-benzothiophene
CID 58362123
2-(9H-fluoren-2-yl)-9,9-dimethyl-7-naphthalen-2-ylfluorene
CID 59217085
9-naphthalen-2-yl-10-[3-(7-phenyl-9H-fluoren-2-yl)phenyl]anthracene
CID 59725438
2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophene
CID 141101540
CID 59413459
CID 59413459
5-naphthalen-2-ylthieno[3,2-b]thiophene
CID 134966612
9-(9H-fluoren-3-yl)-10-naphthalen-2-ylanthracene
CID 143848174
5-(1-benzothiophen-2-yl)-1H-indole
CID 53408080
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
4-[4-(1-benzothiophen-2-yl)phenyl]-N-[4-[4-(1-benzothiophen-2-yl)phenyl]phenyl]-N-phenylaniline;N-[4-(1-benzothiophen-2-yl)phenyl]-N-[4-[4-(1-benzothiophen-2-yl)phenyl]phenyl]-4-(4-phenylphenyl)aniline;N,N-bis[4-[4-(1-benzothiophen-2-yl)phenyl]phenyl]naphthalen-2-amine
CID 165048376

Frequently Asked Questions

What is the IUPAC name of 2-(22-naphthalen-2-yl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaenyl)-1-benzothiophene?
The IUPAC name of 2-(22-naphthalen-2-yl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaenyl)-1-benzothiophene (CID 59413455) is 2-(22-naphthalen-2-yl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaenyl)-1-benzothiophene.
What is the SMILES notation for 2-(22-naphthalen-2-yl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaenyl)-1-benzothiophene?
The canonical SMILES for 2-(22-naphthalen-2-yl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaenyl)-1-benzothiophene is c1ccc2cc(-c3ccc4c(c3)Cc3cc5c(cc3-4)Cc3cc4c(cc3-5)Cc3cc(-c5cc6ccccc6s5)ccc3-4)ccc2c1.
What is the InChIKey of 2-(22-naphthalen-2-yl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaenyl)-1-benzothiophene?
The InChIKey is WIVGMEGUDURJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28S/c1-2-6-27-15-28(10-9-26(27)5-1)29-11-13-38-32(16-29)18-34-23-42-36(21-40(34)38)20-37-22-41-35(24-43(37)42)19-33-17-31(12-14-39(33)41)45-25-30-7-3-4-8-44(30)46-45/h1-17,21-25H,18-20H2.
What are the key properties of 2-(22-naphthalen-2-yl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaenyl)-1-benzothiophene?
2-(22-naphthalen-2-yl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaenyl)-1-benzothiophene has a molecular weight of 600.79 g/mol, XLogP of 12.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(22-naphthalen-2-yl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaenyl)-1-benzothiophene is sourced from PubChem (CID 59413455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).