5,9-bis(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-1-benzoxonine

C68H42O — CID 58569754

IUPAC5,9-bis(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-1-benzoxonine
SMILESc1coc2ccc(-c3ccc4cc(-c5cc6ccc7ccccc7c6c6ccccc56)ccc4c3)cc2ccc(-c2ccc3cc(-c4cc5ccc6ccccc6c5c5ccccc45)ccc3c2)c1
InChIInChI=1S/C68H42O/c1-3-13-58-44(10-1)20-31-56-41-64(60-15-5-7-17-62(60)67(56)58)53-28-26-48-36-46(22-23-50(48)38-53)43-12-9-35-69-66-34-33-52(40-55(66)30-19-43)47-24-25-51-39-54(29-27-49(51)37-47)65-42-57-32-21-45-11-2-4-14-59(45)68(57)63-18-8-6-16-61(63)65/h1-42H/b30-19-,35-9-,43-12+
InChIKeyPWWKIRABTJBBAF-UGEWOZMISA-N
MW875.08 g/mol
LogP19.45
Rot. Bonds4

About 5,9-bis(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-1-benzoxonine

5,9-bis(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-1-benzoxonine (PubChem CID 58569754) has the molecular formula C68H42O and a molecular weight of 875.08 g/mol. Its IUPAC name is 5,9-bis(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-1-benzoxonine.

Molecular Properties

Compound Name5,9-bis(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-1-benzoxonine
PubChem CID58569754
Molecular FormulaC68H42O
Molecular Weight875.08 g/mol
Exact Mass874.32
IUPAC Name5,9-bis(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-1-benzoxonine
SMILESc1coc2ccc(-c3ccc4cc(-c5cc6ccc7ccccc7c6c6ccccc56)ccc4c3)cc2ccc(-c2ccc3cc(-c4cc5ccc6ccccc6c5c5ccccc45)ccc3c2)c1
InChIInChI=1S/C68H42O/c1-3-13-58-44(10-1)20-31-56-41-64(60-15-5-7-17-62(60)67(56)58)53-28-26-48-36-46(22-23-50(48)38-53)43-12-9-35-69-66-34-33-52(40-55(66)30-19-43)47-24-25-51-39-54(29-27-49(51)37-47)65-42-57-32-21-45-11-2-4-14-59(45)68(57)63-18-8-6-16-61(63)65/h1-42H/b30-19-,35-9-,43-12+
InChIKeyPWWKIRABTJBBAF-UGEWOZMISA-N
XLogP19.45
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.08
LogP ≤ 519.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[6-(3-naphthalen-2-ylphenyl)naphthalen-2-yl]benzo[c]phenanthrene
CID 58037147
2-[6-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)naphthalen-2-yl]-8-phenyldibenzofuran
CID 58569882
8-naphthalen-2-yl-3-phenylbenzo[c]phenanthrene
CID 123277337
2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-8-phenanthren-9-yldibenzofuran
CID 58569484
5-(7-benzo[c]phenanthren-5-ylnaphthalen-2-yl)benzo[c]phenanthrene
CID 123689290
5-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]benzo[c]phenanthrene
CID 59622740
3,7-bis(7-benzo[c]phenanthren-5-ylnaphthalen-2-yl)dibenzofuran
CID 58569636
9-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130188704
bis(5-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[c]phenanthrene);5-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]benzo[c]phenanthrene;5-[4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]benzo[c]phenanthrene
CID 160704726
5-[7-(4-naphthalen-1-ylphenyl)phenanthren-2-yl]benzo[c]phenanthrene
CID 59638777
N-[4-(4-benzo[c]phenanthren-5-ylphenyl)phenyl]-2-naphthalen-2-yl-N-(4-phenylphenyl)aniline
CID 167182064
4-naphthalen-2-yl-9-(3-naphthalen-2-ylphenyl)phenanthrene
CID 59638749

Frequently Asked Questions

What is the IUPAC name of 5,9-bis(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-1-benzoxonine?
The IUPAC name of 5,9-bis(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-1-benzoxonine (CID 58569754) is 5,9-bis(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-1-benzoxonine.
What is the SMILES notation for 5,9-bis(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-1-benzoxonine?
The canonical SMILES for 5,9-bis(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-1-benzoxonine is c1coc2ccc(-c3ccc4cc(-c5cc6ccc7ccccc7c6c6ccccc56)ccc4c3)cc2ccc(-c2ccc3cc(-c4cc5ccc6ccccc6c5c5ccccc45)ccc3c2)c1.
What is the InChIKey of 5,9-bis(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-1-benzoxonine?
The InChIKey is PWWKIRABTJBBAF-UGEWOZMISA-N. The full InChI is InChI=1S/C68H42O/c1-3-13-58-44(10-1)20-31-56-41-64(60-15-5-7-17-62(60)67(56)58)53-28-26-48-36-46(22-23-50(48)38-53)43-12-9-35-69-66-34-33-52(40-55(66)30-19-43)47-24-25-51-39-54(29-27-49(51)37-47)65-42-57-32-21-45-11-2-4-14-59(45)68(57)63-18-8-6-16-61(63)65/h1-42H/b30-19-,35-9-,43-12+.
What are the key properties of 5,9-bis(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-1-benzoxonine?
5,9-bis(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-1-benzoxonine has a molecular weight of 875.08 g/mol, XLogP of 19.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-bis(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)-1-benzoxonine is sourced from PubChem (CID 58569754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).