CID 158769574

C109H143N9 — CID 158769574

IUPAC—
SMILESCCc1cc2c3ccccc3c3ccccc3c2cn1.CCc1ccc2c3ccccc3c3ccccc3c2n1.CCc1cnc2c3ccccc3c3ccccc3c2n1.CCc1ncc2c3ccccc3c3ccccc3c2n1.[2H]Cc1ccc2c(c1)c1cnccc1c1ncccc21.[2H]Cc1ccc2c3ccccc3c3ncccc3c2c1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H]
InChIInChI=1S/2C19H15N.2C18H14N2.C18H13N.C17H12N2.30H2/c1-2-13-11-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)19(18)12-20-13;1-2-13-11-12-18-16-9-4-3-7-14(16)15-8-5-6-10-17(15)19(18)20-13;1-2-12-11-19-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)18(17)20-12;1-2-17-19-11-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)18(16)20-17;1-12-8-9-14-13-5-2-3-6-15(13)18-16(17(14)11-12)7-4-10-19-18;1-11-4-5-12-13-3-2-7-19-17(13)14-6-8-18-10-16(14)15(12)9-11;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*3-12H,2H2,1H3;2*3-11H,2H2,1H3;2-11H,1H3;2-10H,1H3;30*1H/i;;;;2*1D;30*1+1D
InChIKeyIPRSQMZTOADNPZ-ZAYOOWQQSA-N
MW1641.78 g/mol
LogP35.68
Rot. Bonds6

About CID 158769574

CID 158769574 (PubChem CID 158769574) has the molecular formula C109H143N9 and a molecular weight of 1641.78 g/mol.

Molecular Properties

Compound NameCID 158769574
PubChem CID158769574
Molecular FormulaC109H143N9
Molecular Weight1641.78 g/mol
Exact Mass1640.54
IUPAC Name—
SMILESCCc1cc2c3ccccc3c3ccccc3c2cn1.CCc1ccc2c3ccccc3c3ccccc3c2n1.CCc1cnc2c3ccccc3c3ccccc3c2n1.CCc1ncc2c3ccccc3c3ccccc3c2n1.[2H]Cc1ccc2c(c1)c1cnccc1c1ncccc21.[2H]Cc1ccc2c3ccccc3c3ncccc3c2c1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H]
InChIInChI=1S/2C19H15N.2C18H14N2.C18H13N.C17H12N2.30H2/c1-2-13-11-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)19(18)12-20-13;1-2-13-11-12-18-16-9-4-3-7-14(16)15-8-5-6-10-17(15)19(18)20-13;1-2-12-11-19-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)18(17)20-12;1-2-17-19-11-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)18(16)20-17;1-12-8-9-14-13-5-2-3-6-15(13)18-16(17(14)11-12)7-4-10-19-18;1-11-4-5-12-13-3-2-7-19-17(13)14-6-8-18-10-16(14)15(12)9-11;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*3-12H,2H2,1H3;2*3-11H,2H2,1H3;2-11H,1H3;2-10H,1H3;30*1H/i;;;;2*1D;30*1+1D
InChIKeyIPRSQMZTOADNPZ-ZAYOOWQQSA-N
XLogP35.68
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001641.78
LogP ≤ 535.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158769574?
The IUPAC name of CID 158769574 (CID 158769574) is not available.
What is the SMILES notation for CID 158769574?
The canonical SMILES for CID 158769574 is CCc1cc2c3ccccc3c3ccccc3c2cn1.CCc1ccc2c3ccccc3c3ccccc3c2n1.CCc1cnc2c3ccccc3c3ccccc3c2n1.CCc1ncc2c3ccccc3c3ccccc3c2n1.[2H]Cc1ccc2c(c1)c1cnccc1c1ncccc21.[2H]Cc1ccc2c3ccccc3c3ncccc3c2c1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].
What is the InChIKey of CID 158769574?
The InChIKey is IPRSQMZTOADNPZ-ZAYOOWQQSA-N. The full InChI is InChI=1S/2C19H15N.2C18H14N2.C18H13N.C17H12N2.30H2/c1-2-13-11-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)19(18)12-20-13;1-2-13-11-12-18-16-9-4-3-7-14(16)15-8-5-6-10-17(15)19(18)20-13;1-2-12-11-19-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)18(17)20-12;1-2-17-19-11-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)18(16)20-17;1-12-8-9-14-13-5-2-3-6-15(13)18-16(17(14)11-12)7-4-10-19-18;1-11-4-5-12-13-3-2-7-19-17(13)14-6-8-18-10-16(14)15(12)9-11;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*3-12H,2H2,1H3;2*3-11H,2H2,1H3;2-11H,1H3;2-10H,1H3;30*1H/i;;;;2*1D;30*1+1D.
What are the key properties of CID 158769574?
CID 158769574 has a molecular weight of 1641.78 g/mol, XLogP of 35.68, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158769574 is sourced from PubChem (CID 158769574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).