5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2,3-diphenylpyrazine

C61H40N2 — CID 167411991

IUPAC5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2,3-diphenylpyrazine
SMILESCc1cccc2ccc3cccc(-c4cccc5ccc6cc(-c7ccc8cc(-c9ccc(-c%10cnc(-c%11ccccc%11)c(-c%11ccccc%11)n%10)cc9)ccc8c7)ccc6c45)c3c12
InChIInChI=1S/C61H40N2/c1-39-11-8-16-42-25-26-44-18-10-20-55(59(44)57(39)42)54-19-9-17-43-27-32-52-37-51(33-34-53(52)58(43)54)50-31-30-48-35-47(28-29-49(48)36-50)40-21-23-41(24-22-40)56-38-62-60(45-12-4-2-5-13-45)61(63-56)46-14-6-3-7-15-46/h2-38H,1H3
InChIKeyBWTODTLOERGEHB-UHFFFAOYSA-N
MW801.01 g/mol
LogP16.55
Rot. Bonds6

About 5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2,3-diphenylpyrazine

5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2,3-diphenylpyrazine (PubChem CID 167411991) has the molecular formula C61H40N2 and a molecular weight of 801.01 g/mol. Its IUPAC name is 5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2,3-diphenylpyrazine.

Molecular Properties

Compound Name5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2,3-diphenylpyrazine
PubChem CID167411991
Molecular FormulaC61H40N2
Molecular Weight801.01 g/mol
Exact Mass800.32
IUPAC Name5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2,3-diphenylpyrazine
SMILESCc1cccc2ccc3cccc(-c4cccc5ccc6cc(-c7ccc8cc(-c9ccc(-c%10cnc(-c%11ccccc%11)c(-c%11ccccc%11)n%10)cc9)ccc8c7)ccc6c45)c3c12
InChIInChI=1S/C61H40N2/c1-39-11-8-16-42-25-26-44-18-10-20-55(59(44)57(39)42)54-19-9-17-43-27-32-52-37-51(33-34-53(52)58(43)54)50-31-30-48-35-47(28-29-49(48)36-50)40-21-23-41(24-22-40)56-38-62-60(45-12-4-2-5-13-45)61(63-56)46-14-6-3-7-15-46/h2-38H,1H3
InChIKeyBWTODTLOERGEHB-UHFFFAOYSA-N
XLogP16.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.01
LogP ≤ 516.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-6-phenylpyridazine
CID 167410398
2-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine
CID 167412782
3-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-1-yl]phenyl]pyridine
CID 167411426
1-ethyl-5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2-phenylbenzimidazole
CID 167412667
2-(2-methylphenyl)-3-phenyl-5-(3-phenylphenyl)pyrazine
CID 118267385
2-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]-1,10-phenanthroline
CID 167411854
5-[4-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2,3-diphenylpyrazine
CID 167410449
3-[4-[10-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]anthracen-9-yl]phenyl]quinoline
CID 167410609
5-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2,3-diphenylpyrazine
CID 167410999
2-methyl-1-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]benzimidazole
CID 167411349
1-[4-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]naphthalen-1-yl]-2-phenylbenzimidazole
CID 167412810
2-[10-[4-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]phenyl]anthracen-9-yl]imidazo[1,2-a]pyridine
CID 167411883

Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2,3-diphenylpyrazine?
The IUPAC name of 5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2,3-diphenylpyrazine (CID 167411991) is 5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2,3-diphenylpyrazine.
What is the SMILES notation for 5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2,3-diphenylpyrazine?
The canonical SMILES for 5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2,3-diphenylpyrazine is Cc1cccc2ccc3cccc(-c4cccc5ccc6cc(-c7ccc8cc(-c9ccc(-c%10cnc(-c%11ccccc%11)c(-c%11ccccc%11)n%10)cc9)ccc8c7)ccc6c45)c3c12.
What is the InChIKey of 5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2,3-diphenylpyrazine?
The InChIKey is BWTODTLOERGEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40N2/c1-39-11-8-16-42-25-26-44-18-10-20-55(59(44)57(39)42)54-19-9-17-43-27-32-52-37-51(33-34-53(52)58(43)54)50-31-30-48-35-47(28-29-49(48)36-50)40-21-23-41(24-22-40)56-38-62-60(45-12-4-2-5-13-45)61(63-56)46-14-6-3-7-15-46/h2-38H,1H3.
What are the key properties of 5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2,3-diphenylpyrazine?
5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2,3-diphenylpyrazine has a molecular weight of 801.01 g/mol, XLogP of 16.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2,3-diphenylpyrazine is sourced from PubChem (CID 167411991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).