3-[6-[6-(6-dibenzothiophen-4-ylnaphthalen-2-yl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine

C58H34N2S — CID 129063146

IUPAC3-[6-[6-(6-dibenzothiophen-4-ylnaphthalen-2-yl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine
SMILESc1ccc2c(c1)sc1c(-c3ccc4cc(-c5ccc6cc(-c7ccc8cc(-c9cnc%10c%11ccccc%11c%11ccccc%11c%10n9)ccc8c7)ccc6c5)ccc4c3)cccc12
InChIInChI=1S/C58H34N2S/c1-3-11-51-48(8-1)49-9-2-4-12-52(49)57-56(51)59-34-54(60-57)46-27-25-42-31-40(21-23-44(42)33-46)38-19-17-35-28-37(18-16-36(35)29-38)39-20-22-43-32-45(26-24-41(43)30-39)47-13-7-14-53-50-10-5-6-15-55(50)61-58(47)53/h1-34H
InChIKeyRCNYJQYWVOQMAS-UHFFFAOYSA-N
MW790.99 g/mol
LogP16.43
Rot. Bonds4

About 3-[6-[6-(6-dibenzothiophen-4-ylnaphthalen-2-yl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine

3-[6-[6-(6-dibenzothiophen-4-ylnaphthalen-2-yl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine (PubChem CID 129063146) has the molecular formula C58H34N2S and a molecular weight of 790.99 g/mol. Its IUPAC name is 3-[6-[6-(6-dibenzothiophen-4-ylnaphthalen-2-yl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name3-[6-[6-(6-dibenzothiophen-4-ylnaphthalen-2-yl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine
PubChem CID129063146
Molecular FormulaC58H34N2S
Molecular Weight790.99 g/mol
Exact Mass790.24
IUPAC Name3-[6-[6-(6-dibenzothiophen-4-ylnaphthalen-2-yl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine
SMILESc1ccc2c(c1)sc1c(-c3ccc4cc(-c5ccc6cc(-c7ccc8cc(-c9cnc%10c%11ccccc%11c%11ccccc%11c%10n9)ccc8c7)ccc6c5)ccc4c3)cccc12
InChIInChI=1S/C58H34N2S/c1-3-11-51-48(8-1)49-9-2-4-12-52(49)57-56(51)59-34-54(60-57)46-27-25-42-31-40(21-23-44(42)33-46)38-19-17-35-28-37(18-16-36(35)29-38)39-20-22-43-32-45(26-24-41(43)30-39)47-13-7-14-53-50-10-5-6-15-55(50)61-58(47)53/h1-34H
InChIKeyRCNYJQYWVOQMAS-UHFFFAOYSA-N
XLogP16.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.99
LogP ≤ 516.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 118873485
CID 118873485
CID 11552186
CID 11552186
CID 639273
CID 639273
CID 640638
CID 640638
CID 640643
CID 640643
CID 1779953
CID 1779953
CID 21030437
CID 21030437
CID 59301862
CID 59301862
CID 66704234
CID 66704234
CID 70867567
CID 70867567
CID 91546480
CID 91546480
CID 129063093
CID 129063093

Frequently Asked Questions

What is the IUPAC name of 3-[6-[6-(6-dibenzothiophen-4-ylnaphthalen-2-yl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[6-[6-(6-dibenzothiophen-4-ylnaphthalen-2-yl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine (CID 129063146) is 3-[6-[6-(6-dibenzothiophen-4-ylnaphthalen-2-yl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[6-[6-(6-dibenzothiophen-4-ylnaphthalen-2-yl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[6-[6-(6-dibenzothiophen-4-ylnaphthalen-2-yl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine is c1ccc2c(c1)sc1c(-c3ccc4cc(-c5ccc6cc(-c7ccc8cc(-c9cnc%10c%11ccccc%11c%11ccccc%11c%10n9)ccc8c7)ccc6c5)ccc4c3)cccc12.
What is the InChIKey of 3-[6-[6-(6-dibenzothiophen-4-ylnaphthalen-2-yl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine?
The InChIKey is RCNYJQYWVOQMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N2S/c1-3-11-51-48(8-1)49-9-2-4-12-52(49)57-56(51)59-34-54(60-57)46-27-25-42-31-40(21-23-44(42)33-46)38-19-17-35-28-37(18-16-36(35)29-38)39-20-22-43-32-45(26-24-41(43)30-39)47-13-7-14-53-50-10-5-6-15-55(50)61-58(47)53/h1-34H.
What are the key properties of 3-[6-[6-(6-dibenzothiophen-4-ylnaphthalen-2-yl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine?
3-[6-[6-(6-dibenzothiophen-4-ylnaphthalen-2-yl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine has a molecular weight of 790.99 g/mol, XLogP of 16.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[6-(6-dibenzothiophen-4-ylnaphthalen-2-yl)naphthalen-2-yl]naphthalen-2-yl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).