7-(7-phenanthren-2-yldibenzofuran-4-yl)-2,5-diphenyl-3H-azepine

C44H29NO — CID 170366717

IUPAC7-(7-phenanthren-2-yldibenzofuran-4-yl)-2,5-diphenyl-3H-azepine
SMILESC1=C(c2ccccc2)C=C(c2cccc3c2oc2cc(-c4ccc5c(ccc6ccccc65)c4)ccc23)N=C(c2ccccc2)C1
InChIInChI=1S/C44H29NO/c1-3-10-29(11-4-1)33-22-25-41(31-13-5-2-6-14-31)45-42(27-33)40-17-9-16-39-38-24-21-34(28-43(38)46-44(39)40)32-20-23-37-35(26-32)19-18-30-12-7-8-15-36(30)37/h1-24,26-28H,25H2
InChIKeyOTULXGSNZZYWPT-UHFFFAOYSA-N
MW587.72 g/mol
LogP11.88
Rot. Bonds4

About 7-(7-phenanthren-2-yldibenzofuran-4-yl)-2,5-diphenyl-3H-azepine

7-(7-phenanthren-2-yldibenzofuran-4-yl)-2,5-diphenyl-3H-azepine (PubChem CID 170366717) has the molecular formula C44H29NO and a molecular weight of 587.72 g/mol. Its IUPAC name is 7-(7-phenanthren-2-yldibenzofuran-4-yl)-2,5-diphenyl-3H-azepine.

Molecular Properties

Compound Name7-(7-phenanthren-2-yldibenzofuran-4-yl)-2,5-diphenyl-3H-azepine
PubChem CID170366717
Molecular FormulaC44H29NO
Molecular Weight587.72 g/mol
Exact Mass587.22
IUPAC Name7-(7-phenanthren-2-yldibenzofuran-4-yl)-2,5-diphenyl-3H-azepine
SMILESC1=C(c2ccccc2)C=C(c2cccc3c2oc2cc(-c4ccc5c(ccc6ccccc65)c4)ccc23)N=C(c2ccccc2)C1
InChIInChI=1S/C44H29NO/c1-3-10-29(11-4-1)33-22-25-41(31-13-5-2-6-14-31)45-42(27-33)40-17-9-16-39-38-24-21-34(28-43(38)46-44(39)40)32-20-23-37-35(26-32)19-18-30-12-7-8-15-36(30)37/h1-24,26-28H,25H2
InChIKeyOTULXGSNZZYWPT-UHFFFAOYSA-N
XLogP11.88
TPSA25.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.72
LogP ≤ 511.88
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

2-(4-naphtho[1,2-b][1]benzofuran-10-yldibenzofuran-1-yl)-7-phenanthren-9-yl-4-phenyl-5H-1,3-diazepine
CID 170248674
2-(6-phenanthren-2-yldibenzofuran-3-yl)-4,6-diphenylpyrimidine
CID 166953199
2-(4-naphthalen-2-ylphenyl)-4-[4-(6-phenyldibenzofuran-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170213977
2-naphthalen-2-yl-4-(7-naphthalen-2-yldibenzofuran-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 176765189
4-(9-phenanthren-2-ylchrysen-3-yl)dibenzofuran
CID 118520836
2-(4-dibenzofuran-1-yldibenzofuran-1-yl)-7-phenanthren-3-yl-4-phenyl-5H-1,3-diazepine
CID 170292490
2-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-6-phenanthren-9-yldibenzofuran;2-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-7-(6-phenylnaphthalen-2-yl)dibenzofuran
CID 158272088
2,4-diphenyl-6-[7-(4-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazine
CID 137496589
2-dibenzofuran-4-yl-4-phenanthren-4-yl-6-(7-phenylphenanthren-2-yl)-1,3,5-triazine
CID 169278592
2-dibenzofuran-4-yl-4-[3-(5-naphthalen-1-ylnaphthalen-2-yl)phenyl]-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 168845004
2-dibenzofuran-3-yl-4-naphthalen-2-yl-6-[5-(6-phenyldibenzofuran-4-yl)naphthalen-2-yl]-1,3,5-triazine
CID 146631342
2-phenyl-4-(7-phenyldibenzofuran-3-yl)-6-(7-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 155477108

Frequently Asked Questions

What is the IUPAC name of 7-(7-phenanthren-2-yldibenzofuran-4-yl)-2,5-diphenyl-3H-azepine?
The IUPAC name of 7-(7-phenanthren-2-yldibenzofuran-4-yl)-2,5-diphenyl-3H-azepine (CID 170366717) is 7-(7-phenanthren-2-yldibenzofuran-4-yl)-2,5-diphenyl-3H-azepine.
What is the SMILES notation for 7-(7-phenanthren-2-yldibenzofuran-4-yl)-2,5-diphenyl-3H-azepine?
The canonical SMILES for 7-(7-phenanthren-2-yldibenzofuran-4-yl)-2,5-diphenyl-3H-azepine is C1=C(c2ccccc2)C=C(c2cccc3c2oc2cc(-c4ccc5c(ccc6ccccc65)c4)ccc23)N=C(c2ccccc2)C1.
What is the InChIKey of 7-(7-phenanthren-2-yldibenzofuran-4-yl)-2,5-diphenyl-3H-azepine?
The InChIKey is OTULXGSNZZYWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29NO/c1-3-10-29(11-4-1)33-22-25-41(31-13-5-2-6-14-31)45-42(27-33)40-17-9-16-39-38-24-21-34(28-43(38)46-44(39)40)32-20-23-37-35(26-32)19-18-30-12-7-8-15-36(30)37/h1-24,26-28H,25H2.
What are the key properties of 7-(7-phenanthren-2-yldibenzofuran-4-yl)-2,5-diphenyl-3H-azepine?
7-(7-phenanthren-2-yldibenzofuran-4-yl)-2,5-diphenyl-3H-azepine has a molecular weight of 587.72 g/mol, XLogP of 11.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-phenanthren-2-yldibenzofuran-4-yl)-2,5-diphenyl-3H-azepine is sourced from PubChem (CID 170366717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).