2-phenyl-2-[4-(4-phenylnaphthalen-1-yl)phenyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

C49H32S — CID 146578983

IUPAC2-phenyl-2-[4-(4-phenylnaphthalen-1-yl)phenyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESc1ccc(-c2ccc(-c3ccc(C4(c5ccccc5)c5c(ccc6ccccc56)Sc5ccc6ccccc6c54)cc3)c3ccccc23)cc1
InChIInChI=1S/C49H32S/c1-3-13-33(14-4-1)39-29-30-40(44-22-12-11-21-43(39)44)36-23-27-38(28-24-36)49(37-17-5-2-6-18-37)47-41-19-9-7-15-34(41)25-31-45(47)50-46-32-26-35-16-8-10-20-42(35)48(46)49/h1-32H
InChIKeyDASRYEDPYOEZIO-UHFFFAOYSA-N
MW652.86 g/mol
LogP13.33
Rot. Bonds4

About 2-phenyl-2-[4-(4-phenylnaphthalen-1-yl)phenyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

2-phenyl-2-[4-(4-phenylnaphthalen-1-yl)phenyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (PubChem CID 146578983) has the molecular formula C49H32S and a molecular weight of 652.86 g/mol. Its IUPAC name is 2-phenyl-2-[4-(4-phenylnaphthalen-1-yl)phenyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.

Molecular Properties

Compound Name2-phenyl-2-[4-(4-phenylnaphthalen-1-yl)phenyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
PubChem CID146578983
Molecular FormulaC49H32S
Molecular Weight652.86 g/mol
Exact Mass652.22
IUPAC Name2-phenyl-2-[4-(4-phenylnaphthalen-1-yl)phenyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESc1ccc(-c2ccc(-c3ccc(C4(c5ccccc5)c5c(ccc6ccccc56)Sc5ccc6ccccc6c54)cc3)c3ccccc23)cc1
InChIInChI=1S/C49H32S/c1-3-13-33(14-4-1)39-29-30-40(44-22-12-11-21-43(39)44)36-23-27-38(28-24-36)49(37-17-5-2-6-18-37)47-41-19-9-7-15-34(41)25-31-45(47)50-46-32-26-35-16-8-10-20-42(35)48(46)49/h1-32H
InChIKeyDASRYEDPYOEZIO-UHFFFAOYSA-N
XLogP13.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.86
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-phenyl-2-[4-(4-phenylnaphthalen-1-yl)phenyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene with MolForge

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Related Compounds

12-[4-(11-phenylbenzo[a]fluoren-11-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170022455
12-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170021853
4-[4-(11,11-diphenylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
CID 168778731
15-(11,11-diphenylbenzo[a]fluoren-9-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 170025744
2-[4-(11,11-diphenylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168778942
17-phenyl-17-[4-(4-phenylphenyl)phenyl]-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene
CID 146578202
2-[4-[4-(11,11-diphenylbenzo[a]fluoren-10-yl)naphthalen-1-yl]naphthalen-1-yl]-4,6-diphenylpyrimidine
CID 168776653
12-[4-(4-naphthalen-1-ylphenyl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 177297934
10-[2-(11-phenylbenzo[a]fluoren-11-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 170022611
2-[4-(11,11-diphenylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168778060
10-[3-(11-phenylbenzo[a]fluoren-11-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 170022742
8-methyl-11,11-bis(4-phenylphenyl)benzo[a]fluorene
CID 158761920

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[4-(4-phenylnaphthalen-1-yl)phenyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The IUPAC name of 2-phenyl-2-[4-(4-phenylnaphthalen-1-yl)phenyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (CID 146578983) is 2-phenyl-2-[4-(4-phenylnaphthalen-1-yl)phenyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.
What is the SMILES notation for 2-phenyl-2-[4-(4-phenylnaphthalen-1-yl)phenyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The canonical SMILES for 2-phenyl-2-[4-(4-phenylnaphthalen-1-yl)phenyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is c1ccc(-c2ccc(-c3ccc(C4(c5ccccc5)c5c(ccc6ccccc56)Sc5ccc6ccccc6c54)cc3)c3ccccc23)cc1.
What is the InChIKey of 2-phenyl-2-[4-(4-phenylnaphthalen-1-yl)phenyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The InChIKey is DASRYEDPYOEZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32S/c1-3-13-33(14-4-1)39-29-30-40(44-22-12-11-21-43(39)44)36-23-27-38(28-24-36)49(37-17-5-2-6-18-37)47-41-19-9-7-15-34(41)25-31-45(47)50-46-32-26-35-16-8-10-20-42(35)48(46)49/h1-32H.
What are the key properties of 2-phenyl-2-[4-(4-phenylnaphthalen-1-yl)phenyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
2-phenyl-2-[4-(4-phenylnaphthalen-1-yl)phenyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene has a molecular weight of 652.86 g/mol, XLogP of 13.33, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[4-(4-phenylnaphthalen-1-yl)phenyl]-13-thiapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is sourced from PubChem (CID 146578983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).