3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine;3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)phenanthro[9,10-b]pyrazine;3-(3-dibenzothiophen-4-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine

C122H72N6S3 — CID 160715656

IUPAC3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine;3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)phenanthro[9,10-b]pyrazine;3-(3-dibenzothiophen-4-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2ccc3c4ccc(-c5ccccc5)cc4c4nc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cnc4c3c2)cc1.c1ccc2c(c1)sc1c(-c3ccc4ccc(-c5cnc6c7ccccc7c7ccccc7c6n5)cc4c3)cccc12.c1ccc2c(c1)sc1c(-c3cccc4c(-c5cnc6c7ccccc7c7ccccc7c6n5)cccc34)cccc12
InChIInChI=1S/C46H28N2S.2C38H22N2S/c1-3-11-29(12-4-1)31-21-23-36-37-24-22-32(30-13-5-2-6-14-30)27-41(37)45-44(40(36)26-31)47-28-42(48-45)34-16-9-15-33(25-34)35-18-10-19-39-38-17-7-8-20-43(38)49-46(35)39;1-3-13-30-25(10-1)26-11-2-4-14-31(26)37-36(30)39-22-34(40-37)28-18-8-15-23-24(28)16-7-17-27(23)32-19-9-20-33-29-12-5-6-21-35(29)41-38(32)33;1-3-11-31-28(8-1)29-9-2-4-12-32(29)37-36(31)39-22-34(40-37)25-19-17-23-16-18-24(20-26(23)21-25)27-13-7-14-33-30-10-5-6-15-35(30)41-38(27)33/h1-28H;2*1-22H
InChIKeyRSKYPLOYJSKOOO-UHFFFAOYSA-N
MW1718.16 g/mol
LogP34.55
Rot. Bonds8

About 3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine;3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)phenanthro[9,10-b]pyrazine;3-(3-dibenzothiophen-4-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine

3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine;3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)phenanthro[9,10-b]pyrazine;3-(3-dibenzothiophen-4-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine (PubChem CID 160715656) has the molecular formula C122H72N6S3 and a molecular weight of 1718.16 g/mol. Its IUPAC name is 3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine;3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)phenanthro[9,10-b]pyrazine;3-(3-dibenzothiophen-4-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine;3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)phenanthro[9,10-b]pyrazine;3-(3-dibenzothiophen-4-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine
PubChem CID160715656
Molecular FormulaC122H72N6S3
Molecular Weight1718.16 g/mol
Exact Mass1716.50
IUPAC Name3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine;3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)phenanthro[9,10-b]pyrazine;3-(3-dibenzothiophen-4-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine
SMILESc1ccc(-c2ccc3c4ccc(-c5ccccc5)cc4c4nc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cnc4c3c2)cc1.c1ccc2c(c1)sc1c(-c3ccc4ccc(-c5cnc6c7ccccc7c7ccccc7c6n5)cc4c3)cccc12.c1ccc2c(c1)sc1c(-c3cccc4c(-c5cnc6c7ccccc7c7ccccc7c6n5)cccc34)cccc12
InChIInChI=1S/C46H28N2S.2C38H22N2S/c1-3-11-29(12-4-1)31-21-23-36-37-24-22-32(30-13-5-2-6-14-30)27-41(37)45-44(40(36)26-31)47-28-42(48-45)34-16-9-15-33(25-34)35-18-10-19-39-38-17-7-8-20-43(38)49-46(35)39;1-3-13-30-25(10-1)26-11-2-4-14-31(26)37-36(30)39-22-34(40-37)28-18-8-15-23-24(28)16-7-17-27(23)32-19-9-20-33-29-12-5-6-21-35(29)41-38(32)33;1-3-11-31-28(8-1)29-9-2-4-12-32(29)37-36(31)39-22-34(40-37)25-19-17-23-16-18-24(20-26(23)21-25)27-13-7-14-33-30-10-5-6-15-35(30)41-38(27)33/h1-28H;2*1-22H
InChIKeyRSKYPLOYJSKOOO-UHFFFAOYSA-N
XLogP34.55
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms131
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001718.16
LogP ≤ 534.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine;3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)phenanthro[9,10-b]pyrazine;3-(3-dibenzothiophen-4-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine?
The IUPAC name of 3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine;3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)phenanthro[9,10-b]pyrazine;3-(3-dibenzothiophen-4-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine (CID 160715656) is 3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine;3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)phenanthro[9,10-b]pyrazine;3-(3-dibenzothiophen-4-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine;3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)phenanthro[9,10-b]pyrazine;3-(3-dibenzothiophen-4-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine;3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)phenanthro[9,10-b]pyrazine;3-(3-dibenzothiophen-4-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine is c1ccc(-c2ccc3c4ccc(-c5ccccc5)cc4c4nc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cnc4c3c2)cc1.c1ccc2c(c1)sc1c(-c3ccc4ccc(-c5cnc6c7ccccc7c7ccccc7c6n5)cc4c3)cccc12.c1ccc2c(c1)sc1c(-c3cccc4c(-c5cnc6c7ccccc7c7ccccc7c6n5)cccc34)cccc12.
What is the InChIKey of 3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine;3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)phenanthro[9,10-b]pyrazine;3-(3-dibenzothiophen-4-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine?
The InChIKey is RSKYPLOYJSKOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S.2C38H22N2S/c1-3-11-29(12-4-1)31-21-23-36-37-24-22-32(30-13-5-2-6-14-30)27-41(37)45-44(40(36)26-31)47-28-42(48-45)34-16-9-15-33(25-34)35-18-10-19-39-38-17-7-8-20-43(38)49-46(35)39;1-3-13-30-25(10-1)26-11-2-4-14-31(26)37-36(30)39-22-34(40-37)28-18-8-15-23-24(28)16-7-17-27(23)32-19-9-20-33-29-12-5-6-21-35(29)41-38(32)33;1-3-11-31-28(8-1)29-9-2-4-12-32(29)37-36(31)39-22-34(40-37)25-19-17-23-16-18-24(20-26(23)21-25)27-13-7-14-33-30-10-5-6-15-35(30)41-38(27)33/h1-28H;2*1-22H.
What are the key properties of 3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine;3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)phenanthro[9,10-b]pyrazine;3-(3-dibenzothiophen-4-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine?
3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine;3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)phenanthro[9,10-b]pyrazine;3-(3-dibenzothiophen-4-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine has a molecular weight of 1718.16 g/mol, XLogP of 34.55, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-dibenzothiophen-4-ylnaphthalen-1-yl)phenanthro[9,10-b]pyrazine;3-(7-dibenzothiophen-4-ylnaphthalen-2-yl)phenanthro[9,10-b]pyrazine;3-(3-dibenzothiophen-4-ylphenyl)-6,11-diphenylphenanthro[9,10-b]pyrazine is sourced from PubChem (CID 160715656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).