14,14-dimethyl-12-(6-phenanthren-9-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C51H32S — CID 169035212

IUPAC14,14-dimethyl-12-(6-phenanthren-9-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2-c2c1c(-c1ccc3ccc4c(-c5cc6ccccc6c6ccccc56)ccc5ccc1c3c54)cc1sc3ccccc3c21
InChIInChI=1S/C51H32S/c1-51(2)43-17-9-7-15-39(43)49-48-40-16-8-10-18-44(40)52-45(48)28-42(50(49)51)36-24-20-30-21-25-37-35(23-19-29-22-26-38(36)47(30)46(29)37)41-27-31-11-3-4-12-32(31)33-13-5-6-14-34(33)41/h3-28H,1-2H3
InChIKeyDKAWFIRMKRJMOL-UHFFFAOYSA-N
MW676.88 g/mol
LogP14.90
Rot. Bonds2

About 14,14-dimethyl-12-(6-phenanthren-9-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

14,14-dimethyl-12-(6-phenanthren-9-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 169035212) has the molecular formula C51H32S and a molecular weight of 676.88 g/mol. Its IUPAC name is 14,14-dimethyl-12-(6-phenanthren-9-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name14,14-dimethyl-12-(6-phenanthren-9-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
PubChem CID169035212
Molecular FormulaC51H32S
Molecular Weight676.88 g/mol
Exact Mass676.22
IUPAC Name14,14-dimethyl-12-(6-phenanthren-9-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2-c2c1c(-c1ccc3ccc4c(-c5cc6ccccc6c6ccccc56)ccc5ccc1c3c54)cc1sc3ccccc3c21
InChIInChI=1S/C51H32S/c1-51(2)43-17-9-7-15-39(43)49-48-40-16-8-10-18-44(40)52-45(48)28-42(50(49)51)36-24-20-30-21-25-37-35(23-19-29-22-26-38(36)47(30)46(29)37)41-27-31-11-3-4-12-32(31)33-13-5-6-14-34(33)41/h3-28H,1-2H3
InChIKeyDKAWFIRMKRJMOL-UHFFFAOYSA-N
XLogP14.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.88
LogP ≤ 514.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-12-yl)pyren-1-yl]dibenzofuran
CID 169035291
14,14-dimethyl-6-(6-naphthalen-1-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 169035220
14,14-dimethyl-16-(6-phenylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 169035215
1,5-di(phenanthren-9-yl)pyrene
CID 155759767
9,9-dimethyl-11-(10-phenylanthracen-9-yl)-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene
CID 130189693
N-chrysen-2-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
CID 170139933
1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-9-ylpyrene
CID 123383419
14,14-dimethyl-12-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 130189822
4-(5-dibenzothiophen-4-ylpyren-1-yl)dibenzothiophene
CID 176846423
N-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)naphthalen-1-yl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 170412674
N-(9,9-dimethylfluoren-2-yl)-N-(3-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine
CID 177274801
12,12-dimethylfluoreno[2,1-b][1]benzothiole
CID 164804096

Frequently Asked Questions

What is the IUPAC name of 14,14-dimethyl-12-(6-phenanthren-9-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The IUPAC name of 14,14-dimethyl-12-(6-phenanthren-9-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 169035212) is 14,14-dimethyl-12-(6-phenanthren-9-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
What is the SMILES notation for 14,14-dimethyl-12-(6-phenanthren-9-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The canonical SMILES for 14,14-dimethyl-12-(6-phenanthren-9-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is CC1(C)c2ccccc2-c2c1c(-c1ccc3ccc4c(-c5cc6ccccc6c6ccccc56)ccc5ccc1c3c54)cc1sc3ccccc3c21.
What is the InChIKey of 14,14-dimethyl-12-(6-phenanthren-9-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The InChIKey is DKAWFIRMKRJMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32S/c1-51(2)43-17-9-7-15-39(43)49-48-40-16-8-10-18-44(40)52-45(48)28-42(50(49)51)36-24-20-30-21-25-37-35(23-19-29-22-26-38(36)47(30)46(29)37)41-27-31-11-3-4-12-32(31)33-13-5-6-14-34(33)41/h3-28H,1-2H3.
What are the key properties of 14,14-dimethyl-12-(6-phenanthren-9-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
14,14-dimethyl-12-(6-phenanthren-9-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 676.88 g/mol, XLogP of 14.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dimethyl-12-(6-phenanthren-9-ylpyren-1-yl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 169035212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).