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

C38H22N2S — CID 138739270

IUPAC2-[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
SMILESc1cnc2c(c1)ccc1ccc(-c3ccc(-c4cc5ccc6c7ccccc7sc6c5c5ccccc45)cc3)nc12
InChIInChI=1S/C38H22N2S/c1-2-9-30-28(7-1)32(22-27-17-19-31-29-8-3-4-10-34(29)41-38(31)35(27)30)23-11-13-24(14-12-23)33-20-18-26-16-15-25-6-5-21-39-36(25)37(26)40-33/h1-22H
InChIKeyLLIUDFDXDZYLMF-UHFFFAOYSA-N
MW538.68 g/mol
LogP10.79
Rot. Bonds2

About 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

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 (PubChem CID 138739270) has the molecular formula C38H22N2S and a molecular weight of 538.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID138739270
Molecular FormulaC38H22N2S
Molecular Weight538.68 g/mol
Exact Mass538.15
IUPAC Name2-[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
SMILESc1cnc2c(c1)ccc1ccc(-c3ccc(-c4cc5ccc6c7ccccc7sc6c5c5ccccc45)cc3)nc12
InChIInChI=1S/C38H22N2S/c1-2-9-30-28(7-1)32(22-27-17-19-31-29-8-3-4-10-34(29)41-38(31)35(27)30)23-11-13-24(14-12-23)33-20-18-26-16-15-25-6-5-21-39-36(25)37(26)40-33/h1-22H
InChIKeyLLIUDFDXDZYLMF-UHFFFAOYSA-N
XLogP10.79
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 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)naphthalen-1-yl]-1,10-phenanthroline
CID 138739039
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-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]-1,10-phenanthroline
CID 167410506
2-[4-(6-phenylnaphtho[2,1-b][1]benzothiol-5-yl)phenyl]-1,10-phenanthroline
CID 58340500
2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline
CID 90050142
2-(4-dibenzothiophen-4-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline
CID 90050116
2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline
CID 146367503
2-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
CID 167411541
2-(4-dibenzothiophen-4-ylphenyl)-1,10-phenanthroline-5,6-dicarbonitrile
CID 90050110
2-[4-(1,3-diphenylbenzo[f]quinolin-5-yl)phenyl]-1,10-phenanthroline
CID 166568699
2-[4-(6-phenanthren-9-ylnaphthalen-2-yl)phenyl]-1,10-phenanthroline
CID 121460952
2-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,10-phenanthroline
CID 154954930

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cnc2c(c1)ccc1ccc(-c3ccc(-c4cc5ccc6c7ccccc7sc6c5c5ccccc45)cc3)nc12.
What is the InChIKey of 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?
The InChIKey is LLIUDFDXDZYLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N2S/c1-2-9-30-28(7-1)32(22-27-17-19-31-29-8-3-4-10-34(29)41-38(31)35(27)30)23-11-13-24(14-12-23)33-20-18-26-16-15-25-6-5-21-39-36(25)37(26)40-33/h1-22H.
What are the key properties of 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?
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 has a molecular weight of 538.68 g/mol, XLogP of 10.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138739270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).