9-[4-[4-(7,8-dihydronaphthalen-2-yl)phenyl]-1H-cyclopenta[b]naphthalen-9-yl]-1,2-dihydrodibenzothiophene

C41H30S — CID 146646759

IUPAC9-[4-[4-(7,8-dihydronaphthalen-2-yl)phenyl]-1H-cyclopenta[b]naphthalen-9-yl]-1,2-dihydrodibenzothiophene
SMILESC1=Cc2ccc(-c3ccc(-c4c5c(c(-c6cccc7sc8c(c67)CCC=C8)c6ccccc46)CC=C5)cc3)cc2CC1
InChIInChI=1S/C41H30S/c1-2-10-29-25-30(24-21-26(29)9-1)27-19-22-28(23-20-27)39-31-11-3-4-12-33(31)40(34-15-7-14-32(34)39)36-16-8-18-38-41(36)35-13-5-6-17-37(35)42-38/h1,3-4,6-9,11-12,14,16-25H,2,5,10,13,15H2
InChIKeyMADNIBNSXCRAIQ-UHFFFAOYSA-N
MW554.76 g/mol
LogP11.54
Rot. Bonds3

About 9-[4-[4-(7,8-dihydronaphthalen-2-yl)phenyl]-1H-cyclopenta[b]naphthalen-9-yl]-1,2-dihydrodibenzothiophene

9-[4-[4-(7,8-dihydronaphthalen-2-yl)phenyl]-1H-cyclopenta[b]naphthalen-9-yl]-1,2-dihydrodibenzothiophene (PubChem CID 146646759) has the molecular formula C41H30S and a molecular weight of 554.76 g/mol. Its IUPAC name is 9-[4-[4-(7,8-dihydronaphthalen-2-yl)phenyl]-1H-cyclopenta[b]naphthalen-9-yl]-1,2-dihydrodibenzothiophene.

Molecular Properties

Compound Name9-[4-[4-(7,8-dihydronaphthalen-2-yl)phenyl]-1H-cyclopenta[b]naphthalen-9-yl]-1,2-dihydrodibenzothiophene
PubChem CID146646759
Molecular FormulaC41H30S
Molecular Weight554.76 g/mol
Exact Mass554.21
IUPAC Name9-[4-[4-(7,8-dihydronaphthalen-2-yl)phenyl]-1H-cyclopenta[b]naphthalen-9-yl]-1,2-dihydrodibenzothiophene
SMILESC1=Cc2ccc(-c3ccc(-c4c5c(c(-c6cccc7sc8c(c67)CCC=C8)c6ccccc46)CC=C5)cc3)cc2CC1
InChIInChI=1S/C41H30S/c1-2-10-29-25-30(24-21-26(29)9-1)27-19-22-28(23-20-27)39-31-11-3-4-12-33(31)40(34-15-7-14-32(34)39)36-16-8-18-38-41(36)35-13-5-6-17-37(35)42-38/h1,3-4,6-9,11-12,14,16-25H,2,5,10,13,15H2
InChIKeyMADNIBNSXCRAIQ-UHFFFAOYSA-N
XLogP11.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.76
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-phenyl-8-(10-phenyl-3,4-dihydroanthracen-9-yl)dibenzothiophene
CID 155028360
2-dibenzofuran-2-yl-4-[8-(8,9-dihydrodibenzothiophen-1-yl)dibenzofuran-1-yl]-6-(5,6-dihydronaphthalen-2-yl)-1,3,5-triazine
CID 170423903
4-[4-[10-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3,4-dihydroanthracen-9-yl]phenyl]-8-thiatetracyclo[7.7.0.02,7.011,14]hexadeca-1(9),2(7),3,5,10,14-hexaene
CID 146670353
9-(3-phenylphenyl)-10-[3-(3-phenylphenyl)phenyl]-1,2-dihydroanthracene
CID 144568833
3-(10-phenanthren-9-yl-3,4-dihydroanthracen-9-yl)dibenzothiophene
CID 146269874
5-[10-(3-naphthalen-2-ylphenyl)-1,2-dihydroanthracen-9-yl]benzo[c]phenanthrene
CID 143811534
2-[3-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]dibenzofuran
CID 88564469
2-[10-(3,5-diphenylphenyl)-3,4-dihydroanthracen-9-yl]dibenzothiophene;ethane
CID 142424800
6-[6-(7,8-dihydronaphthalen-2-yl)naphthalen-2-yl]-4,20-diphenyl-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene
CID 90065874
4-[3-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]phenyl]dibenzothiophene
CID 70991547
3-[4-[3-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]phenyl]phenyl]-5-methylpyridine
CID 88554453
17-(7,8-dihydronaphthalen-2-yl)-8-(4-phenylphenyl)-8,17-diazahexacyclo[14.7.0.02,9.03,7.010,15.018,23]tricosa-1(16),2(9),3(7),5,10,12,14,18(23),21-nonaene
CID 166864659

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(7,8-dihydronaphthalen-2-yl)phenyl]-1H-cyclopenta[b]naphthalen-9-yl]-1,2-dihydrodibenzothiophene?
The IUPAC name of 9-[4-[4-(7,8-dihydronaphthalen-2-yl)phenyl]-1H-cyclopenta[b]naphthalen-9-yl]-1,2-dihydrodibenzothiophene (CID 146646759) is 9-[4-[4-(7,8-dihydronaphthalen-2-yl)phenyl]-1H-cyclopenta[b]naphthalen-9-yl]-1,2-dihydrodibenzothiophene.
What is the SMILES notation for 9-[4-[4-(7,8-dihydronaphthalen-2-yl)phenyl]-1H-cyclopenta[b]naphthalen-9-yl]-1,2-dihydrodibenzothiophene?
The canonical SMILES for 9-[4-[4-(7,8-dihydronaphthalen-2-yl)phenyl]-1H-cyclopenta[b]naphthalen-9-yl]-1,2-dihydrodibenzothiophene is C1=Cc2ccc(-c3ccc(-c4c5c(c(-c6cccc7sc8c(c67)CCC=C8)c6ccccc46)CC=C5)cc3)cc2CC1.
What is the InChIKey of 9-[4-[4-(7,8-dihydronaphthalen-2-yl)phenyl]-1H-cyclopenta[b]naphthalen-9-yl]-1,2-dihydrodibenzothiophene?
The InChIKey is MADNIBNSXCRAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30S/c1-2-10-29-25-30(24-21-26(29)9-1)27-19-22-28(23-20-27)39-31-11-3-4-12-33(31)40(34-15-7-14-32(34)39)36-16-8-18-38-41(36)35-13-5-6-17-37(35)42-38/h1,3-4,6-9,11-12,14,16-25H,2,5,10,13,15H2.
What are the key properties of 9-[4-[4-(7,8-dihydronaphthalen-2-yl)phenyl]-1H-cyclopenta[b]naphthalen-9-yl]-1,2-dihydrodibenzothiophene?
9-[4-[4-(7,8-dihydronaphthalen-2-yl)phenyl]-1H-cyclopenta[b]naphthalen-9-yl]-1,2-dihydrodibenzothiophene has a molecular weight of 554.76 g/mol, XLogP of 11.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(7,8-dihydronaphthalen-2-yl)phenyl]-1H-cyclopenta[b]naphthalen-9-yl]-1,2-dihydrodibenzothiophene is sourced from PubChem (CID 146646759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).