CID 6334091

C39H62BiN3O3-3 — CID 6334091

IUPAC—
SMILESC1CCC([Bi]C2CCCCC2)CC1.OC1CCCC2CCC[N-]C12.OC1CCCC2CCC[N-]C12.Oc1cccc2c1[N-]CC=C2
InChIInChI=1S/2C9H16NO.C9H8NO.2C6H11.Bi/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;2*1-2-4-6-5-3-1;/h2*7-9,11H,1-6H2;1-5,11H,6H2;2*1H,2-6H2;/q3*-1;;;
InChIKeyDDPCQHQQNQGTRS-UHFFFAOYSA-N
MW829.92 g/mol
LogP9.99
Rot. Bonds2

About CID 6334091

CID 6334091 (PubChem CID 6334091) has the molecular formula C39H62BiN3O3-3 and a molecular weight of 829.92 g/mol.

Molecular Properties

Compound NameCID 6334091
PubChem CID6334091
Molecular FormulaC39H62BiN3O3-3
Molecular Weight829.92 g/mol
Exact Mass829.46
IUPAC Name—
SMILESC1CCC([Bi]C2CCCCC2)CC1.OC1CCCC2CCC[N-]C12.OC1CCCC2CCC[N-]C12.Oc1cccc2c1[N-]CC=C2
InChIInChI=1S/2C9H16NO.C9H8NO.2C6H11.Bi/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;2*1-2-4-6-5-3-1;/h2*7-9,11H,1-6H2;1-5,11H,6H2;2*1H,2-6H2;/q3*-1;;;
InChIKeyDDPCQHQQNQGTRS-UHFFFAOYSA-N
XLogP9.99
TPSA102.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.92
LogP ≤ 59.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 6334091?
The IUPAC name of CID 6334091 (CID 6334091) is not available.
What is the SMILES notation for CID 6334091?
The canonical SMILES for CID 6334091 is C1CCC([Bi]C2CCCCC2)CC1.OC1CCCC2CCC[N-]C12.OC1CCCC2CCC[N-]C12.Oc1cccc2c1[N-]CC=C2.
What is the InChIKey of CID 6334091?
The InChIKey is DDPCQHQQNQGTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H16NO.C9H8NO.2C6H11.Bi/c3*11-8-5-1-3-7-4-2-6-10-9(7)8;2*1-2-4-6-5-3-1;/h2*7-9,11H,1-6H2;1-5,11H,6H2;2*1H,2-6H2;/q3*-1;;;.
What are the key properties of CID 6334091?
CID 6334091 has a molecular weight of 829.92 g/mol, XLogP of 9.99, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6334091 is sourced from PubChem (CID 6334091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).