acetylene;(9E,10E)-10-ethylidene-3-phenanthren-3-yl-9-[2-(6-phenanthren-3-ylnaphthalen-2-yl)ethylidene]phenanthrene;methane

C59H44 — CID 144659931

IUPACacetylene;(9E,10E)-10-ethylidene-3-phenanthren-3-yl-9-[2-(6-phenanthren-3-ylnaphthalen-2-yl)ethylidene]phenanthrene;methane
SMILESC.C#C.C/C=c1\c(=C/Cc2ccc3cc(-c4ccc5ccc6ccccc6c5c4)ccc3c2)c2ccccc2c2cc(-c3ccc4ccc5ccccc5c4c3)ccc12
InChIInChI=1S/C56H38.C2H2.CH4/c1-2-47-52(29-16-36-15-17-42-32-43(27-26-41(42)31-36)44-24-22-39-20-18-37-9-3-5-11-48(37)54(39)33-44)50-13-7-8-14-51(50)56-35-46(28-30-53(47)56)45-25-23-40-21-19-38-10-4-6-12-49(38)55(40)34-45;1-2;/h2-15,17-35H,16H2,1H3;1-2H;1H4/b47-2+,52-29+;;
InChIKeyYUKZRCKGBDOMCT-VLTDJTCLSA-N
MW753.00 g/mol
LogP14.80
Rot. Bonds4

About acetylene;(9E,10E)-10-ethylidene-3-phenanthren-3-yl-9-[2-(6-phenanthren-3-ylnaphthalen-2-yl)ethylidene]phenanthrene;methane

acetylene;(9E,10E)-10-ethylidene-3-phenanthren-3-yl-9-[2-(6-phenanthren-3-ylnaphthalen-2-yl)ethylidene]phenanthrene;methane (PubChem CID 144659931) has the molecular formula C59H44 and a molecular weight of 753.00 g/mol. Its IUPAC name is acetylene;(9E,10E)-10-ethylidene-3-phenanthren-3-yl-9-[2-(6-phenanthren-3-ylnaphthalen-2-yl)ethylidene]phenanthrene;methane.

Molecular Properties

Compound Nameacetylene;(9E,10E)-10-ethylidene-3-phenanthren-3-yl-9-[2-(6-phenanthren-3-ylnaphthalen-2-yl)ethylidene]phenanthrene;methane
PubChem CID144659931
Molecular FormulaC59H44
Molecular Weight753.00 g/mol
Exact Mass752.34
IUPAC Nameacetylene;(9E,10E)-10-ethylidene-3-phenanthren-3-yl-9-[2-(6-phenanthren-3-ylnaphthalen-2-yl)ethylidene]phenanthrene;methane
SMILESC.C#C.C/C=c1\c(=C/Cc2ccc3cc(-c4ccc5ccc6ccccc6c5c4)ccc3c2)c2ccccc2c2cc(-c3ccc4ccc5ccccc5c4c3)ccc12
InChIInChI=1S/C56H38.C2H2.CH4/c1-2-47-52(29-16-36-15-17-42-32-43(27-26-41(42)31-36)44-24-22-39-20-18-37-9-3-5-11-48(37)54(39)33-44)50-13-7-8-14-51(50)56-35-46(28-30-53(47)56)45-25-23-40-21-19-38-10-4-6-12-49(38)55(40)34-45;1-2;/h2-15,17-35H,16H2,1H3;1-2H;1H4/b47-2+,52-29+;;
InChIKeyYUKZRCKGBDOMCT-VLTDJTCLSA-N
XLogP14.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.00
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-[6-(6-picen-2-ylnaphthalen-2-yl)naphthalen-2-yl]picene
CID 144660008
3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene
CID 123221048
2,7-di(phenanthren-2-yl)triphenylene
CID 58160997
3-(7-phenanthren-2-ylphenanthren-2-yl)chrysene
CID 123286443
2-(3-naphthalen-2-yl-5-triphenylen-2-ylphenyl)triphenylene
CID 123747688
9-(6-naphthalen-2-ylnaphthalen-2-yl)-10-phenanthren-3-ylanthracene
CID 58194365
3-chrysen-3-yl-9-phenylchrysene
CID 140818401
2-naphthalen-2-ylphenanthrene
CID 90738367
2-(2,10-dinaphthalen-2-ylanthracen-9-yl)triphenylene
CID 58322673
2-naphthalen-2-yl-6,12-di(phenanthren-2-yl)chrysene
CID 58511683
3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene
CID 123868192
2-[10-[7-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]anthracen-9-yl]triphenylene
CID 123954707

Frequently Asked Questions

What is the IUPAC name of acetylene;(9E,10E)-10-ethylidene-3-phenanthren-3-yl-9-[2-(6-phenanthren-3-ylnaphthalen-2-yl)ethylidene]phenanthrene;methane?
The IUPAC name of acetylene;(9E,10E)-10-ethylidene-3-phenanthren-3-yl-9-[2-(6-phenanthren-3-ylnaphthalen-2-yl)ethylidene]phenanthrene;methane (CID 144659931) is acetylene;(9E,10E)-10-ethylidene-3-phenanthren-3-yl-9-[2-(6-phenanthren-3-ylnaphthalen-2-yl)ethylidene]phenanthrene;methane.
What is the SMILES notation for acetylene;(9E,10E)-10-ethylidene-3-phenanthren-3-yl-9-[2-(6-phenanthren-3-ylnaphthalen-2-yl)ethylidene]phenanthrene;methane?
The canonical SMILES for acetylene;(9E,10E)-10-ethylidene-3-phenanthren-3-yl-9-[2-(6-phenanthren-3-ylnaphthalen-2-yl)ethylidene]phenanthrene;methane is C.C#C.C/C=c1\c(=C/Cc2ccc3cc(-c4ccc5ccc6ccccc6c5c4)ccc3c2)c2ccccc2c2cc(-c3ccc4ccc5ccccc5c4c3)ccc12.
What is the InChIKey of acetylene;(9E,10E)-10-ethylidene-3-phenanthren-3-yl-9-[2-(6-phenanthren-3-ylnaphthalen-2-yl)ethylidene]phenanthrene;methane?
The InChIKey is YUKZRCKGBDOMCT-VLTDJTCLSA-N. The full InChI is InChI=1S/C56H38.C2H2.CH4/c1-2-47-52(29-16-36-15-17-42-32-43(27-26-41(42)31-36)44-24-22-39-20-18-37-9-3-5-11-48(37)54(39)33-44)50-13-7-8-14-51(50)56-35-46(28-30-53(47)56)45-25-23-40-21-19-38-10-4-6-12-49(38)55(40)34-45;1-2;/h2-15,17-35H,16H2,1H3;1-2H;1H4/b47-2+,52-29+;;.
What are the key properties of acetylene;(9E,10E)-10-ethylidene-3-phenanthren-3-yl-9-[2-(6-phenanthren-3-ylnaphthalen-2-yl)ethylidene]phenanthrene;methane?
acetylene;(9E,10E)-10-ethylidene-3-phenanthren-3-yl-9-[2-(6-phenanthren-3-ylnaphthalen-2-yl)ethylidene]phenanthrene;methane has a molecular weight of 753.00 g/mol, XLogP of 14.80, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(9E,10E)-10-ethylidene-3-phenanthren-3-yl-9-[2-(6-phenanthren-3-ylnaphthalen-2-yl)ethylidene]phenanthrene;methane is sourced from PubChem (CID 144659931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).