14,14-dimethyl-9-naphthalen-1-yl-18,19-diphenyl-17-thiapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene

C45H32S — CID 129254874

IUPAC14,14-dimethyl-9-naphthalen-1-yl-18,19-diphenyl-17-thiapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene
SMILESCC1(C)c2cccc(-c3cccc4ccccc34)c2-c2ccccc2-c2ccc3c(-c4ccccc4)c(-c4ccccc4)sc3c21
InChIInChI=1S/C45H32S/c1-45(2)39-26-14-25-36(33-24-13-20-29-15-9-10-21-32(29)33)41(39)35-23-12-11-22-34(35)37-27-28-38-40(30-16-5-3-6-17-30)43(46-44(38)42(37)45)31-18-7-4-8-19-31/h3-28H,1-2H3
InChIKeyOWCRVLGKFMDJEY-UHFFFAOYSA-N
MW604.82 g/mol
LogP13.03
Rot. Bonds3

About 14,14-dimethyl-9-naphthalen-1-yl-18,19-diphenyl-17-thiapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene

14,14-dimethyl-9-naphthalen-1-yl-18,19-diphenyl-17-thiapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene (PubChem CID 129254874) has the molecular formula C45H32S and a molecular weight of 604.82 g/mol. Its IUPAC name is 14,14-dimethyl-9-naphthalen-1-yl-18,19-diphenyl-17-thiapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene.

Molecular Properties

Compound Name14,14-dimethyl-9-naphthalen-1-yl-18,19-diphenyl-17-thiapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene
PubChem CID129254874
Molecular FormulaC45H32S
Molecular Weight604.82 g/mol
Exact Mass604.22
IUPAC Name14,14-dimethyl-9-naphthalen-1-yl-18,19-diphenyl-17-thiapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene
SMILESCC1(C)c2cccc(-c3cccc4ccccc34)c2-c2ccccc2-c2ccc3c(-c4ccccc4)c(-c4ccccc4)sc3c21
InChIInChI=1S/C45H32S/c1-45(2)39-26-14-25-36(33-24-13-20-29-15-9-10-21-32(29)33)41(39)35-23-12-11-22-34(35)37-27-28-38-40(30-16-5-3-6-17-30)43(46-44(38)42(37)45)31-18-7-4-8-19-31/h3-28H,1-2H3
InChIKeyOWCRVLGKFMDJEY-UHFFFAOYSA-N
XLogP13.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.82
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 14,14-dimethyl-9-naphthalen-1-yl-18,19-diphenyl-17-thiapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene with MolForge

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Related Compounds

6-(10-naphthalen-1-ylanthracen-9-yl)-2,3-diphenyl-[1]benzothiolo[7,6-b][1]benzothiole
CID 176745068
2-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)naphthalen-1-yl]-4-naphthalen-1-yl-6-(2-phenylphenyl)pyrimidine
CID 168776769
9,9-dimethyl-1-naphthalen-1-ylfluorene
CID 144938636
3,3-dimethyl-19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-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 130186013
4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine
CID 168777069
4-[4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)naphthalen-1-yl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168777372
2,5-dinaphthalen-1-yl-3,4-diphenylthiophene
CID 23626359
3-(11,11-dimethylbenzo[a]fluoren-7-yl)-2-phenyl-N-(4-phenylphenyl)-N-(2-triphenylen-2-ylphenyl)aniline
CID 170666108
3,4-dinaphthalen-1-yl-2-phenylaniline
CID 174903856
17-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-3-yl]-12,12-dimethyl-15-thiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
CID 130190015
11,11-dimethylbenzo[a]fluorene;ethane
CID 144938734
15,15-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-12-thiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
CID 130189691

Frequently Asked Questions

What is the IUPAC name of 14,14-dimethyl-9-naphthalen-1-yl-18,19-diphenyl-17-thiapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene?
The IUPAC name of 14,14-dimethyl-9-naphthalen-1-yl-18,19-diphenyl-17-thiapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene (CID 129254874) is 14,14-dimethyl-9-naphthalen-1-yl-18,19-diphenyl-17-thiapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene.
What is the SMILES notation for 14,14-dimethyl-9-naphthalen-1-yl-18,19-diphenyl-17-thiapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene?
The canonical SMILES for 14,14-dimethyl-9-naphthalen-1-yl-18,19-diphenyl-17-thiapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene is CC1(C)c2cccc(-c3cccc4ccccc34)c2-c2ccccc2-c2ccc3c(-c4ccccc4)c(-c4ccccc4)sc3c21.
What is the InChIKey of 14,14-dimethyl-9-naphthalen-1-yl-18,19-diphenyl-17-thiapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene?
The InChIKey is OWCRVLGKFMDJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32S/c1-45(2)39-26-14-25-36(33-24-13-20-29-15-9-10-21-32(29)33)41(39)35-23-12-11-22-34(35)37-27-28-38-40(30-16-5-3-6-17-30)43(46-44(38)42(37)45)31-18-7-4-8-19-31/h3-28H,1-2H3.
What are the key properties of 14,14-dimethyl-9-naphthalen-1-yl-18,19-diphenyl-17-thiapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene?
14,14-dimethyl-9-naphthalen-1-yl-18,19-diphenyl-17-thiapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene has a molecular weight of 604.82 g/mol, XLogP of 13.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dimethyl-9-naphthalen-1-yl-18,19-diphenyl-17-thiapentacyclo[13.7.0.02,7.08,13.016,20]docosa-1(15),2,4,6,8,10,12,16(20),18,21-decaene is sourced from PubChem (CID 129254874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).