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

C52H30N2S — CID 138739059

IUPAC2-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
SMILESc1ccc(-c2ccc3ccc4ccc(-c5c6ccccc6c(-c6cc7ccc8sc9ccccc9c8c7c7ccccc67)c6ccccc56)nc4c3n2)cc1
InChIInChI=1S/C52H30N2S/c1-2-12-31(13-3-1)43-27-24-32-22-23-33-25-28-44(54-52(33)51(32)53-43)49-39-18-8-6-16-37(39)48(38-17-7-9-19-40(38)49)42-30-34-26-29-46-50(41-20-10-11-21-45(41)55-46)47(34)36-15-5-4-14-35(36)42/h1-30H
InChIKeyJMBKSDXCKDJTGU-UHFFFAOYSA-N
MW714.89 g/mol
LogP14.76
Rot. Bonds3

About 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

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 (PubChem CID 138739059) has the molecular formula C52H30N2S and a molecular weight of 714.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID138739059
Molecular FormulaC52H30N2S
Molecular Weight714.89 g/mol
Exact Mass714.21
IUPAC Name2-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
SMILESc1ccc(-c2ccc3ccc4ccc(-c5c6ccccc6c(-c6cc7ccc8sc9ccccc9c8c7c7ccccc67)c6ccccc56)nc4c3n2)cc1
InChIInChI=1S/C52H30N2S/c1-2-12-31(13-3-1)43-27-24-32-22-23-33-25-28-44(54-52(33)51(32)53-43)49-39-18-8-6-16-37(39)48(38-17-7-9-19-40(38)49)42-30-34-26-29-46-50(41-20-10-11-21-45(41)55-46)47(34)36-15-5-4-14-35(36)42/h1-30H
InChIKeyJMBKSDXCKDJTGU-UHFFFAOYSA-N
XLogP14.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.89
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

11-[10-(3,5-diphenylphenyl)anthracen-9-yl]-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene
CID 147493921
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-[3,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 90050126
6-[10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 177264953
6-(10-phenylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaene
CID 130212924
2-phenyl-[1]benzothiolo[3,2-b]pyridine
CID 69206815
2-[4-(6-phenylnaphtho[2,1-b][1]benzothiol-5-yl)phenyl]-1,10-phenanthroline
CID 58340500
2-[2,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 90050133
2-[3-dibenzothiophen-1-yl-5-[4-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-9-phenyl-1,10-phenanthroline
CID 154954936
6-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122426398
2-[10-(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)anthracen-9-yl]-1,10-phenanthroline
CID 167412146
2-(7-dibenzothiophen-2-ylphenanthren-2-yl)-9-phenyl-1,10-phenanthroline
CID 134410357

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc3ccc4ccc(-c5c6ccccc6c(-c6cc7ccc8sc9ccccc9c8c7c7ccccc67)c6ccccc56)nc4c3n2)cc1.
What is the InChIKey of 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?
The InChIKey is JMBKSDXCKDJTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N2S/c1-2-12-31(13-3-1)43-27-24-32-22-23-33-25-28-44(54-52(33)51(32)53-43)49-39-18-8-6-16-37(39)48(38-17-7-9-19-40(38)49)42-30-34-26-29-46-50(41-20-10-11-21-45(41)55-46)47(34)36-15-5-4-14-35(36)42/h1-30H.
What are the key properties of 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?
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 has a molecular weight of 714.89 g/mol, XLogP of 14.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138739059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).