1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline;1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline

C102H62N6S2 — CID 160609945

IUPAC1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline;1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5nc(-c6cc7ccccc7c7ccccc67)c6c7ccccc7sc6c45)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cccc5nc(-c6cc7ccccc7c7ccccc67)c6c7ccccc7sc6c45)cc3)n2)cc1
InChIInChI=1S/2C51H31N3S/c1-3-14-33(15-4-1)44-31-45(54-51(53-44)35-16-5-2-6-17-35)34-28-26-32(27-29-34)38-23-13-24-43-47(38)50-48(41-22-11-12-25-46(41)55-50)49(52-43)42-30-36-18-7-8-19-37(36)39-20-9-10-21-40(39)42;1-3-14-33(15-4-1)44-31-45(34-16-5-2-6-17-34)54-51(53-44)35-28-26-32(27-29-35)38-23-13-24-43-47(38)50-48(41-22-11-12-25-46(41)55-50)49(52-43)42-30-36-18-7-8-19-37(36)39-20-9-10-21-40(39)42/h2*1-31H
InChIKeyRFJNYOCTANPSJI-UHFFFAOYSA-N
MW1435.79 g/mol
LogP28.07
Rot. Bonds10

About 1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline;1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline

1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline;1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline (PubChem CID 160609945) has the molecular formula C102H62N6S2 and a molecular weight of 1435.79 g/mol. Its IUPAC name is 1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline;1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

Compound Name1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline;1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline
PubChem CID160609945
Molecular FormulaC102H62N6S2
Molecular Weight1435.79 g/mol
Exact Mass1434.45
IUPAC Name1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline;1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5nc(-c6cc7ccccc7c7ccccc67)c6c7ccccc7sc6c45)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cccc5nc(-c6cc7ccccc7c7ccccc67)c6c7ccccc7sc6c45)cc3)n2)cc1
InChIInChI=1S/2C51H31N3S/c1-3-14-33(15-4-1)44-31-45(54-51(53-44)35-16-5-2-6-17-35)34-28-26-32(27-29-34)38-23-13-24-43-47(38)50-48(41-22-11-12-25-46(41)55-50)49(52-43)42-30-36-18-7-8-19-37(36)39-20-9-10-21-40(39)42;1-3-14-33(15-4-1)44-31-45(34-16-5-2-6-17-34)54-51(53-44)35-28-26-32(27-29-35)38-23-13-24-43-47(38)50-48(41-22-11-12-25-46(41)55-50)49(52-43)42-30-36-18-7-8-19-37(36)39-20-9-10-21-40(39)42/h2*1-31H
InChIKeyRFJNYOCTANPSJI-UHFFFAOYSA-N
XLogP28.07
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001435.79
LogP ≤ 528.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline;1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline with MolForge

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Related Compounds

1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline
CID 160609946
6-phenanthren-9-yl-1-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzothiolo[3,2-c]quinoline
CID 159090791
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline
CID 146497934
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-2-yl-[1]benzothiolo[2,3-c]quinoline
CID 157406468
3-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 157089598
6-[3-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1-phenyl-[1]benzothiolo[2,3-c]quinoline;6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-1-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
CID 160744200
6-phenanthren-9-yl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]quinoline
CID 152994471
2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline
CID 157424729
6-naphthalen-1-yl-2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzothiolo[3,2-c]quinoline
CID 158798187
6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086546
1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-[1]benzothiolo[3,2-c]quinoline
CID 148616685
6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129085889

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline;1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline?
The IUPAC name of 1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline;1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline (CID 160609945) is 1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline;1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline.
What is the SMILES notation for 1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline;1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline?
The canonical SMILES for 1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline;1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline is c1ccc(-c2cc(-c3ccc(-c4cccc5nc(-c6cc7ccccc7c7ccccc67)c6c7ccccc7sc6c45)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cccc5nc(-c6cc7ccccc7c7ccccc67)c6c7ccccc7sc6c45)cc3)n2)cc1.
What is the InChIKey of 1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline;1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline?
The InChIKey is RFJNYOCTANPSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C51H31N3S/c1-3-14-33(15-4-1)44-31-45(54-51(53-44)35-16-5-2-6-17-35)34-28-26-32(27-29-34)38-23-13-24-43-47(38)50-48(41-22-11-12-25-46(41)55-50)49(52-43)42-30-36-18-7-8-19-37(36)39-20-9-10-21-40(39)42;1-3-14-33(15-4-1)44-31-45(34-16-5-2-6-17-34)54-51(53-44)35-28-26-32(27-29-35)38-23-13-24-43-47(38)50-48(41-22-11-12-25-46(41)55-50)49(52-43)42-30-36-18-7-8-19-37(36)39-20-9-10-21-40(39)42/h2*1-31H.
What are the key properties of 1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline;1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline?
1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline;1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline has a molecular weight of 1435.79 g/mol, XLogP of 28.07, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline;1-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 160609945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).