6-phenyl-4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline

C45H27N3S — CID 158537399

IUPAC6-phenyl-4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6cccc7c6nc(-c6ccccc6)c6sc8ccccc8c67)cc5)nc4c3n2)cc1
InChIInChI=1S/C45H27N3S/c1-3-10-29(11-4-1)37-26-24-32-22-23-33-25-27-38(47-42(33)41(32)46-37)30-20-18-28(19-21-30)34-15-9-16-36-40-35-14-7-8-17-39(35)49-45(40)43(48-44(34)36)31-12-5-2-6-13-31/h1-27H
InChIKeyHOCLAOWBXNMZDC-UHFFFAOYSA-N
MW641.80 g/mol
LogP12.37
Rot. Bonds4

About 6-phenyl-4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline

6-phenyl-4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline (PubChem CID 158537399) has the molecular formula C45H27N3S and a molecular weight of 641.80 g/mol. Its IUPAC name is 6-phenyl-4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

Compound Name6-phenyl-4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
PubChem CID158537399
Molecular FormulaC45H27N3S
Molecular Weight641.80 g/mol
Exact Mass641.19
IUPAC Name6-phenyl-4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6cccc7c6nc(-c6ccccc6)c6sc8ccccc8c67)cc5)nc4c3n2)cc1
InChIInChI=1S/C45H27N3S/c1-3-10-29(11-4-1)37-26-24-32-22-23-33-25-27-38(47-42(33)41(32)46-37)30-20-18-28(19-21-30)34-15-9-16-36-40-35-14-7-8-17-39(35)49-45(40)43(48-44(34)36)31-12-5-2-6-13-31/h1-27H
InChIKeyHOCLAOWBXNMZDC-UHFFFAOYSA-N
XLogP12.37
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.80
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 159968449
2-[4-(6-phenylnaphtho[2,1-b][1]benzothiol-5-yl)phenyl]-1,10-phenanthroline
CID 58340500
6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
CID 159087605
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
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
2-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 154954934
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
2-dibenzothiophen-4-yl-9-[3-(9-dibenzothiophen-4-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 90050285
6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 129134458
4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
CID 155249580
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

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 6-phenyl-4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline (CID 158537399) is 6-phenyl-4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline.
What is the SMILES notation for 6-phenyl-4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 6-phenyl-4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline is c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6cccc7c6nc(-c6ccccc6)c6sc8ccccc8c67)cc5)nc4c3n2)cc1.
What is the InChIKey of 6-phenyl-4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is HOCLAOWBXNMZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3S/c1-3-10-29(11-4-1)37-26-24-32-22-23-33-25-27-38(47-42(33)41(32)46-37)30-20-18-28(19-21-30)34-15-9-16-36-40-35-14-7-8-17-39(35)49-45(40)43(48-44(34)36)31-12-5-2-6-13-31/h1-27H.
What are the key properties of 6-phenyl-4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline?
6-phenyl-4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 641.80 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 158537399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).