ethane;7-phenanthren-3-yl-14-(6-phenylnaphthalen-2-yl)naphtho[1,2-b]phenanthrene

C54H38 — CID 143847463

IUPACethane;7-phenanthren-3-yl-14-(6-phenylnaphthalen-2-yl)naphtho[1,2-b]phenanthrene
SMILESCC.c1ccc(-c2ccc3cc(-c4c5ccc6ccccc6c5c(-c5ccc6ccc7ccccc7c6c5)c5ccc6ccccc6c45)ccc3c2)cc1
InChIInChI=1S/C52H32.C2H6/c1-2-10-33(11-3-1)38-21-22-40-31-41(25-23-39(40)30-38)49-46-28-26-36-14-6-9-17-45(36)52(46)50(47-29-27-35-13-5-8-16-44(35)51(47)49)42-24-20-37-19-18-34-12-4-7-15-43(34)48(37)32-42;1-2/h1-32H;1-2H3
InChIKeyQXELQAIQVZSQHW-UHFFFAOYSA-N
MW686.90 g/mol
LogP15.79
Rot. Bonds3

About ethane;7-phenanthren-3-yl-14-(6-phenylnaphthalen-2-yl)naphtho[1,2-b]phenanthrene

ethane;7-phenanthren-3-yl-14-(6-phenylnaphthalen-2-yl)naphtho[1,2-b]phenanthrene (PubChem CID 143847463) has the molecular formula C54H38 and a molecular weight of 686.90 g/mol. Its IUPAC name is ethane;7-phenanthren-3-yl-14-(6-phenylnaphthalen-2-yl)naphtho[1,2-b]phenanthrene.

Molecular Properties

Compound Nameethane;7-phenanthren-3-yl-14-(6-phenylnaphthalen-2-yl)naphtho[1,2-b]phenanthrene
PubChem CID143847463
Molecular FormulaC54H38
Molecular Weight686.90 g/mol
Exact Mass686.30
IUPAC Nameethane;7-phenanthren-3-yl-14-(6-phenylnaphthalen-2-yl)naphtho[1,2-b]phenanthrene
SMILESCC.c1ccc(-c2ccc3cc(-c4c5ccc6ccccc6c5c(-c5ccc6ccc7ccccc7c6c5)c5ccc6ccccc6c45)ccc3c2)cc1
InChIInChI=1S/C52H32.C2H6/c1-2-10-33(11-3-1)38-21-22-40-31-41(25-23-39(40)30-38)49-46-28-26-36-14-6-9-17-45(36)52(46)50(47-29-27-35-13-5-8-16-44(35)51(47)49)42-24-20-37-19-18-34-12-4-7-15-43(34)48(37)32-42;1-2/h1-32H;1-2H3
InChIKeyQXELQAIQVZSQHW-UHFFFAOYSA-N
XLogP15.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.90
LogP ≤ 515.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

12-(4-naphthalen-2-ylphenyl)-7,10-diphenylbenzo[a]anthracene
CID 140792268
7-naphthalen-2-yl-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene
CID 58535897
7-naphthalen-2-yl-12-[4-(3-naphthalen-2-ylphenyl)phenyl]benzo[a]anthracene
CID 58535903
ethane;2-[6-(6-picen-2-ylnaphthalen-2-yl)naphthalen-2-yl]picene
CID 144660008
7-(9,10-diphenylphenanthren-3-yl)-12-naphthalen-2-ylbenzo[a]anthracene
CID 59629514
3,7,10-triphenylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene
CID 58453949
3-chrysen-3-yl-9-phenylchrysene
CID 140818401
9,10-bis(4-phenylphenyl)anthracene;10-naphthalen-2-yl-7,12-bis(4-phenylphenyl)benzo[a]anthracene;10-naphthalen-1-yl-7,12-dinaphthalen-2-ylbenzo[a]anthracene;10-phenyl-7,12-bis(4-phenylphenyl)benzo[a]anthracene;7,10,12-trinaphthalen-2-ylbenzo[a]anthracene
CID 160634464
3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene
CID 123868192
10-naphthalen-2-yl-9-[6-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphthalen-2-yl]-2-phenylanthracene
CID 123979436
7-tert-butyl-3,10-dinaphthalen-2-ylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene;18-tert-butyl-3,10-dinaphthalen-2-ylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene;7-tert-butyl-3,10-dinaphthalen-2-yl-18-phenylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4(9),5,7,10,12,15(20),16,18,21-undecaene
CID 157104770
9-(6-naphthalen-2-ylnaphthalen-2-yl)-10-phenanthren-3-ylanthracene
CID 58194365

Frequently Asked Questions

What is the IUPAC name of ethane;7-phenanthren-3-yl-14-(6-phenylnaphthalen-2-yl)naphtho[1,2-b]phenanthrene?
The IUPAC name of ethane;7-phenanthren-3-yl-14-(6-phenylnaphthalen-2-yl)naphtho[1,2-b]phenanthrene (CID 143847463) is ethane;7-phenanthren-3-yl-14-(6-phenylnaphthalen-2-yl)naphtho[1,2-b]phenanthrene.
What is the SMILES notation for ethane;7-phenanthren-3-yl-14-(6-phenylnaphthalen-2-yl)naphtho[1,2-b]phenanthrene?
The canonical SMILES for ethane;7-phenanthren-3-yl-14-(6-phenylnaphthalen-2-yl)naphtho[1,2-b]phenanthrene is CC.c1ccc(-c2ccc3cc(-c4c5ccc6ccccc6c5c(-c5ccc6ccc7ccccc7c6c5)c5ccc6ccccc6c45)ccc3c2)cc1.
What is the InChIKey of ethane;7-phenanthren-3-yl-14-(6-phenylnaphthalen-2-yl)naphtho[1,2-b]phenanthrene?
The InChIKey is QXELQAIQVZSQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32.C2H6/c1-2-10-33(11-3-1)38-21-22-40-31-41(25-23-39(40)30-38)49-46-28-26-36-14-6-9-17-45(36)52(46)50(47-29-27-35-13-5-8-16-44(35)51(47)49)42-24-20-37-19-18-34-12-4-7-15-43(34)48(37)32-42;1-2/h1-32H;1-2H3.
What are the key properties of ethane;7-phenanthren-3-yl-14-(6-phenylnaphthalen-2-yl)naphtho[1,2-b]phenanthrene?
ethane;7-phenanthren-3-yl-14-(6-phenylnaphthalen-2-yl)naphtho[1,2-b]phenanthrene has a molecular weight of 686.90 g/mol, XLogP of 15.79, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-phenanthren-3-yl-14-(6-phenylnaphthalen-2-yl)naphtho[1,2-b]phenanthrene is sourced from PubChem (CID 143847463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).