CID 10746671

C40H45N8 — CID 10746671

IUPAC—
SMILESCCCCCCCCCCCCCCCCN1C=CC=C/C1=c1/nc2c(nc1-c1ccccn1)=C([N]C#N)c1ccccc1/C2=N\C#N
InChIInChI=1S/C40H45N8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-27-48-28-21-18-25-34(48)38-37(33-24-17-19-26-43-33)46-39-35(44-29-41)31-22-15-16-23-32(31)36(45-30-42)40(39)47-38/h15-19,21-26,28H,2-14,20,27H2,1H3/b38-34-,45-36+
InChIKeyDEDYLJJNPUJYOJ-BDKFYAHWSA-N
MW637.86 g/mol
LogP7.39
Rot. Bonds17

About CID 10746671

CID 10746671 (PubChem CID 10746671) has the molecular formula C40H45N8 and a molecular weight of 637.86 g/mol.

Molecular Properties

Compound NameCID 10746671
PubChem CID10746671
Molecular FormulaC40H45N8
Molecular Weight637.86 g/mol
Exact Mass637.38
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCN1C=CC=C/C1=c1/nc2c(nc1-c1ccccn1)=C([N]C#N)c1ccccc1/C2=N\C#N
InChIInChI=1S/C40H45N8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-27-48-28-21-18-25-34(48)38-37(33-24-17-19-26-43-33)46-39-35(44-29-41)31-22-15-16-23-32(31)36(45-30-42)40(39)47-38/h15-19,21-26,28H,2-14,20,27H2,1H3/b38-34-,45-36+
InChIKeyDEDYLJJNPUJYOJ-BDKFYAHWSA-N
XLogP7.39
TPSA115.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.86
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 10746671?
The IUPAC name of CID 10746671 (CID 10746671) is not available.
What is the SMILES notation for CID 10746671?
The canonical SMILES for CID 10746671 is CCCCCCCCCCCCCCCCN1C=CC=C/C1=c1/nc2c(nc1-c1ccccn1)=C([N]C#N)c1ccccc1/C2=N\C#N.
What is the InChIKey of CID 10746671?
The InChIKey is DEDYLJJNPUJYOJ-BDKFYAHWSA-N. The full InChI is InChI=1S/C40H45N8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-27-48-28-21-18-25-34(48)38-37(33-24-17-19-26-43-33)46-39-35(44-29-41)31-22-15-16-23-32(31)36(45-30-42)40(39)47-38/h15-19,21-26,28H,2-14,20,27H2,1H3/b38-34-,45-36+.
What are the key properties of CID 10746671?
CID 10746671 has a molecular weight of 637.86 g/mol, XLogP of 7.39, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10746671 is sourced from PubChem (CID 10746671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).