11-[4-(9-phenyl-9H-1,10-phenanthrolin-10-id-2-yl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

C43H26N3S- — CID 163830798

IUPAC11-[4-(9-phenyl-9H-1,10-phenanthrolin-10-id-2-yl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
SMILESC1=CC(c2ccccc2)[N-]c2c1ccc1ccc(-c3ccc(-c4nc5c6ccccc6ccc5c5c4sc4ccccc45)cc3)nc21
InChIInChI=1S/C43H26N3S/c1-2-9-27(10-3-1)35-24-21-29-18-19-30-22-25-36(45-40(30)39(29)44-35)28-14-16-31(17-15-28)41-43-38(33-12-6-7-13-37(33)47-43)34-23-20-26-8-4-5-11-32(26)42(34)46-41/h1-25,35H/q-1
InChIKeyODMCXXQVABHRAO-UHFFFAOYSA-N
MW616.77 g/mol
LogP12.41
Rot. Bonds3

About 11-[4-(9-phenyl-9H-1,10-phenanthrolin-10-id-2-yl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

11-[4-(9-phenyl-9H-1,10-phenanthrolin-10-id-2-yl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (PubChem CID 163830798) has the molecular formula C43H26N3S- and a molecular weight of 616.77 g/mol. Its IUPAC name is 11-[4-(9-phenyl-9H-1,10-phenanthrolin-10-id-2-yl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

Molecular Properties

Compound Name11-[4-(9-phenyl-9H-1,10-phenanthrolin-10-id-2-yl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
PubChem CID163830798
Molecular FormulaC43H26N3S-
Molecular Weight616.77 g/mol
Exact Mass616.19
IUPAC Name11-[4-(9-phenyl-9H-1,10-phenanthrolin-10-id-2-yl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
SMILESC1=CC(c2ccccc2)[N-]c2c1ccc1ccc(-c3ccc(-c4nc5c6ccccc6ccc5c5c4sc4ccccc45)cc3)nc21
InChIInChI=1S/C43H26N3S/c1-2-9-27(10-3-1)35-24-21-29-18-19-30-22-25-36(45-40(30)39(29)44-35)28-14-16-31(17-15-28)41-43-38(33-12-6-7-13-37(33)47-43)34-23-20-26-8-4-5-11-32(26)42(34)46-41/h1-25,35H/q-1
InChIKeyODMCXXQVABHRAO-UHFFFAOYSA-N
XLogP12.41
TPSA39.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.77
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-[4-(9-phenyl-9H-1,10-phenanthrolin-10-id-2-yl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-phenyl-6-[4-(9-phenyl-9H-1,10-phenanthrolin-10-id-2-yl)phenyl]-9-[3-[9-[4-[4-[10-[3-[9-[3-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-c]quinolin-6-yl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]triphenylen-2-yl]-[1]benzothiolo[2,3-c]quinolin-6-yl]phenyl]-2H-1,10-phenanthrolin-1-id-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 163858378
11-[4-[6-[4-[9-[3-(6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinolin-3-yl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-9-phenyl-9H-1,10-phenanthrolin-10-id-2-yl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
CID 163492485
6-phenyl-4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 158537399
11-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 146489087
11-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 162703416
11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 162703615
11-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 162703326
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 159503316
2-[4-(6-phenylnaphtho[2,1-b][1]benzothiol-5-yl)phenyl]-1,10-phenanthroline
CID 58340500
11-[4-(3-diphenylphosphorylphenyl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 158930325
6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 129134458
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

Frequently Asked Questions

What is the IUPAC name of 11-[4-(9-phenyl-9H-1,10-phenanthrolin-10-id-2-yl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?
The IUPAC name of 11-[4-(9-phenyl-9H-1,10-phenanthrolin-10-id-2-yl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (CID 163830798) is 11-[4-(9-phenyl-9H-1,10-phenanthrolin-10-id-2-yl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.
What is the SMILES notation for 11-[4-(9-phenyl-9H-1,10-phenanthrolin-10-id-2-yl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?
The canonical SMILES for 11-[4-(9-phenyl-9H-1,10-phenanthrolin-10-id-2-yl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is C1=CC(c2ccccc2)[N-]c2c1ccc1ccc(-c3ccc(-c4nc5c6ccccc6ccc5c5c4sc4ccccc45)cc3)nc21.
What is the InChIKey of 11-[4-(9-phenyl-9H-1,10-phenanthrolin-10-id-2-yl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?
The InChIKey is ODMCXXQVABHRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N3S/c1-2-9-27(10-3-1)35-24-21-29-18-19-30-22-25-36(45-40(30)39(29)44-35)28-14-16-31(17-15-28)41-43-38(33-12-6-7-13-37(33)47-43)34-23-20-26-8-4-5-11-32(26)42(34)46-41/h1-25,35H/q-1.
What are the key properties of 11-[4-(9-phenyl-9H-1,10-phenanthrolin-10-id-2-yl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?
11-[4-(9-phenyl-9H-1,10-phenanthrolin-10-id-2-yl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene has a molecular weight of 616.77 g/mol, XLogP of 12.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(9-phenyl-9H-1,10-phenanthrolin-10-id-2-yl)phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is sourced from PubChem (CID 163830798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).