CID 59629186

C44H26 — CID 59629186

IUPAC—
SMILES[CH]c1ccc2c(ccc3cc(-c4ccc5c(ccc6cc(-c7ccc8c(ccc9cc([CH])ccc98)c7)ccc65)c4)ccc32)c1
InChIInChI=1S/C44H26/c1-27-3-15-39-33(21-27)5-7-35-23-29(11-17-41(35)39)31-13-19-43-37(25-31)9-10-38-26-32(14-20-44(38)43)30-12-18-42-36(24-30)8-6-34-22-28(2)4-16-40(34)42/h1-26H
InChIKeyDNMBJBGSOQDUHK-UHFFFAOYSA-N
MW554.69 g/mol
LogP12.06
Rot. Bonds2

About CID 59629186

CID 59629186 (PubChem CID 59629186) has the molecular formula C44H26 and a molecular weight of 554.69 g/mol.

Molecular Properties

Compound NameCID 59629186
PubChem CID59629186
Molecular FormulaC44H26
Molecular Weight554.69 g/mol
Exact Mass554.20
IUPAC Name—
SMILES[CH]c1ccc2c(ccc3cc(-c4ccc5c(ccc6cc(-c7ccc8c(ccc9cc([CH])ccc98)c7)ccc65)c4)ccc32)c1
InChIInChI=1S/C44H26/c1-27-3-15-39-33(21-27)5-7-35-23-29(11-17-41(35)39)31-13-19-43-37(25-31)9-10-38-26-32(14-20-44(38)43)30-12-18-42-36(24-30)8-6-34-22-28(2)4-16-40(34)42/h1-26H
InChIKeyDNMBJBGSOQDUHK-UHFFFAOYSA-N
XLogP12.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

heptadecacyclo[59.3.1.12,6.113,17.118,22.129,33.134,38.145,49.150,54.05,10.09,14.021,26.025,30.037,42.041,46.053,58.057,62]doheptaconta-1(65),2(72),3,5,7,9,11,13,15,17(71),18(70),19,21,23,25,27,29,31,33(69),34(68),35,37,39,41,43,45,47,49(67),50(66),51,53,55,57,59,61,63-hexatriacontaene
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3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene
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pentacyclo[7.5.1.110,14.02,7.04,12]hexadeca-1,3,5,7,9(15),10(16),11,13-octaene
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6-(6-hydroxy-5-methylnaphthalen-2-yl)-1-methylnaphthalen-2-ol
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CID 123664298

Frequently Asked Questions

What is the IUPAC name of CID 59629186?
The IUPAC name of CID 59629186 (CID 59629186) is not available.
What is the SMILES notation for CID 59629186?
The canonical SMILES for CID 59629186 is [CH]c1ccc2c(ccc3cc(-c4ccc5c(ccc6cc(-c7ccc8c(ccc9cc([CH])ccc98)c7)ccc65)c4)ccc32)c1.
What is the InChIKey of CID 59629186?
The InChIKey is DNMBJBGSOQDUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26/c1-27-3-15-39-33(21-27)5-7-35-23-29(11-17-41(35)39)31-13-19-43-37(25-31)9-10-38-26-32(14-20-44(38)43)30-12-18-42-36(24-30)8-6-34-22-28(2)4-16-40(34)42/h1-26H.
What are the key properties of CID 59629186?
CID 59629186 has a molecular weight of 554.69 g/mol, XLogP of 12.06, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59629186 is sourced from PubChem (CID 59629186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).