6-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]phenanthro[9,10-b]pyrazine

C40H26N2 — CID 155111528

IUPAC6-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
SMILESC1=Cc2c(c3cc(-c4cccc(-c5ccc6c7ccccc7c7nccnc7c6c5)c4)ccc3c3ccccc23)CC1
InChIInChI=1S/C40H26N2/c1-2-12-31-29(10-1)30-11-3-4-14-33(30)37-23-27(16-18-34(31)37)25-8-7-9-26(22-25)28-17-19-35-32-13-5-6-15-36(32)39-40(38(35)24-28)42-21-20-41-39/h1-3,5-13,15-24H,4,14H2
InChIKeyMKEPBIVMLGCXEV-UHFFFAOYSA-N
MW534.66 g/mol
LogP10.54
Rot. Bonds2

About 6-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]phenanthro[9,10-b]pyrazine

6-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 155111528) has the molecular formula C40H26N2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 6-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name6-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
PubChem CID155111528
Molecular FormulaC40H26N2
Molecular Weight534.66 g/mol
Exact Mass534.21
IUPAC Name6-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
SMILESC1=Cc2c(c3cc(-c4cccc(-c5ccc6c7ccccc7c7nccnc7c6c5)c4)ccc3c3ccccc23)CC1
InChIInChI=1S/C40H26N2/c1-2-12-31-29(10-1)30-11-3-4-14-33(30)37-23-27(16-18-34(31)37)25-8-7-9-26(22-25)28-17-19-35-32-13-5-6-15-36(32)39-40(38(35)24-28)42-21-20-41-39/h1-3,5-13,15-24H,4,14H2
InChIKeyMKEPBIVMLGCXEV-UHFFFAOYSA-N
XLogP10.54
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 510.54
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-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine
CID 159908537
1-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]-9H-carbazole
CID 129197677
7-[3-[3-(4,6-diphenyl-1,6-dihydropyrimidin-2-yl)phenyl]phenyl]-11,12-dihydrophenanthro[9,10-b]pyridine
CID 137307548
6-[3-[7-(4-dibenzothiophen-4-ylphenyl)-9-ethyl-9-methylfluoren-2-yl]phenyl]-9,10-dihydrophenanthro[9,10-b]pyrazine
CID 129076014
6-[3-[3-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129063833
9-[4-(5,6-dihydrotriphenylen-2-yl)phenyl]carbazole
CID 139337053
10-(3-dibenzothiophen-2-ylphenyl)phenanthro[9,10-b]pyrazine
CID 88858573
7,10-bis[3-(3-phenanthren-1-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 168745164
4-[3-(9,10-dihydrotriphenylen-2-yl)phenyl]-2,3-dihydrodibenzofuran
CID 163514746
9-(3-phenylphenyl)-10-[3-(3-phenylphenyl)phenyl]-1,2-dihydroanthracene
CID 144568833
2-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8(13),11,15,17,19,21,23,25-dodecaenyl)-1,10-phenanthroline
CID 89139437
6-methyl-1,2-dihydrotriphenylene
CID 123255484

Frequently Asked Questions

What is the IUPAC name of 6-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 6-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]phenanthro[9,10-b]pyrazine (CID 155111528) is 6-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 6-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 6-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]phenanthro[9,10-b]pyrazine is C1=Cc2c(c3cc(-c4cccc(-c5ccc6c7ccccc7c7nccnc7c6c5)c4)ccc3c3ccccc23)CC1.
What is the InChIKey of 6-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is MKEPBIVMLGCXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N2/c1-2-12-31-29(10-1)30-11-3-4-14-33(30)37-23-27(16-18-34(31)37)25-8-7-9-26(22-25)28-17-19-35-32-13-5-6-15-36(32)39-40(38(35)24-28)42-21-20-41-39/h1-3,5-13,15-24H,4,14H2.
What are the key properties of 6-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]phenanthro[9,10-b]pyrazine?
6-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 534.66 g/mol, XLogP of 10.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 155111528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).