CID 164749009

C45H52 — CID 164749009

IUPAC—
SMILESCCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1ccc3cccc4c3c1-c1c(cc3c(CC(C)C)cccc3c12)C41CCCC1
InChIInChI=1S/C45H52/c1-7-29(8-2)33-24-34(30(9-3)10-4)27-45(26-33)38-20-19-31-15-14-18-37-40(31)41(38)42-39(44(37)21-11-12-22-44)25-36-32(23-28(5)6)16-13-17-35(36)43(42)45/h13-20,24-26,28-30H,7-12,21-23,27H2,1-6H3
InChIKeyIEKQVZAVRDHQDD-UHFFFAOYSA-N
MW592.91 g/mol
LogP12.76
Rot. Bonds8

About CID 164749009

CID 164749009 (PubChem CID 164749009) has the molecular formula C45H52 and a molecular weight of 592.91 g/mol.

Molecular Properties

Compound NameCID 164749009
PubChem CID164749009
Molecular FormulaC45H52
Molecular Weight592.91 g/mol
Exact Mass592.41
IUPAC Name—
SMILESCCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1ccc3cccc4c3c1-c1c(cc3c(CC(C)C)cccc3c12)C41CCCC1
InChIInChI=1S/C45H52/c1-7-29(8-2)33-24-34(30(9-3)10-4)27-45(26-33)38-20-19-31-15-14-18-37-40(31)41(38)42-39(44(37)21-11-12-22-44)25-36-32(23-28(5)6)16-13-17-35(36)43(42)45/h13-20,24-26,28-30H,7-12,21-23,27H2,1-6H3
InChIKeyIEKQVZAVRDHQDD-UHFFFAOYSA-N
XLogP12.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.91
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of CID 164749009?
The IUPAC name of CID 164749009 (CID 164749009) is not available.
What is the SMILES notation for CID 164749009?
The canonical SMILES for CID 164749009 is CCC(CC)C1=CC2(CC(C(CC)CC)=C1)c1ccc3cccc4c3c1-c1c(cc3c(CC(C)C)cccc3c12)C41CCCC1.
What is the InChIKey of CID 164749009?
The InChIKey is IEKQVZAVRDHQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52/c1-7-29(8-2)33-24-34(30(9-3)10-4)27-45(26-33)38-20-19-31-15-14-18-37-40(31)41(38)42-39(44(37)21-11-12-22-44)25-36-32(23-28(5)6)16-13-17-35(36)43(42)45/h13-20,24-26,28-30H,7-12,21-23,27H2,1-6H3.
What are the key properties of CID 164749009?
CID 164749009 has a molecular weight of 592.91 g/mol, XLogP of 12.76, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164749009 is sourced from PubChem (CID 164749009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).