2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-1,10-phenanthroline

C48H28N2S — CID 138739039

IUPAC2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6cc7ccc8c9ccccc9sc8c7c7ccccc67)c6ccccc56)nc4c3n2)cc1
InChIInChI=1S/C48H28N2S/c1-2-10-29(11-3-1)42-26-21-30-18-19-31-22-27-43(50-47(31)46(30)49-42)37-25-24-36(33-12-4-5-13-34(33)37)41-28-32-20-23-40-38-15-8-9-17-44(38)51-48(40)45(32)39-16-7-6-14-35(39)41/h1-28H
InChIKeyVPKOXTZWFBGALU-UHFFFAOYSA-N
MW664.83 g/mol
LogP13.61
Rot. Bonds3

About 2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-1,10-phenanthroline

2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 138739039) has the molecular formula C48H28N2S and a molecular weight of 664.83 g/mol. Its IUPAC name is 2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-1,10-phenanthroline
PubChem CID138739039
Molecular FormulaC48H28N2S
Molecular Weight664.83 g/mol
Exact Mass664.20
IUPAC Name2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6cc7ccc8c9ccccc9sc8c7c7ccccc67)c6ccccc56)nc4c3n2)cc1
InChIInChI=1S/C48H28N2S/c1-2-10-29(11-3-1)42-26-21-30-18-19-31-22-27-43(50-47(31)46(30)49-42)37-25-24-36(33-12-4-5-13-34(33)37)41-28-32-20-23-40-38-15-8-9-17-44(38)51-48(40)45(32)39-16-7-6-14-35(39)41/h1-28H
InChIKeyVPKOXTZWFBGALU-UHFFFAOYSA-N
XLogP13.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.83
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-1,10-phenanthroline with MolForge

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Related Compounds

2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)anthracen-1-yl]-1,10-phenanthroline
CID 138739317
2-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)phenyl]-1,10-phenanthroline
CID 138739270
2-dibenzothiophen-4-yl-9-[3-(9-dibenzothiophen-4-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 90050285
2,4-diphenyl-6-[2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)phenyl]-1,3,5-triazine
CID 170268962
2-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-9-phenyl-1,10-phenanthroline
CID 138739045
2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-1,10-phenanthroline
CID 90049990
2-[2,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 90050133
2-phenyl-9-[10-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)anthracen-9-yl]-1,10-phenanthroline
CID 138739059
2-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 154954934
14-[4-[7-(9-phenyl-1,10-phenanthrolin-2-yl)triphenylen-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 146230937
2-phenyl-9-(4-pyren-1-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 134596590
14-phenyl-11-(9-phenyl-1,10-phenanthrolin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513473

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-1,10-phenanthroline?
The IUPAC name of 2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-1,10-phenanthroline (CID 138739039) is 2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-1,10-phenanthroline?
The canonical SMILES for 2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6cc7ccc8c9ccccc9sc8c7c7ccccc67)c6ccccc56)nc4c3n2)cc1.
What is the InChIKey of 2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-1,10-phenanthroline?
The InChIKey is VPKOXTZWFBGALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2S/c1-2-10-29(11-3-1)42-26-21-30-18-19-31-22-27-43(50-47(31)46(30)49-42)37-25-24-36(33-12-4-5-13-34(33)37)41-28-32-20-23-40-38-15-8-9-17-44(38)51-48(40)45(32)39-16-7-6-14-35(39)41/h1-28H.
What are the key properties of 2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-1,10-phenanthroline?
2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 664.83 g/mol, XLogP of 13.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-9-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 138739039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).