CID 89066378

C51H61N — CID 89066378

IUPAC—
SMILESC=C/C=C\CC1CC2=C(CCC=C2)C12C1=C(CC(N3C4=CC=CCC4C4C=CC=CC43)CC1)C1(C3=CCCCC3C3=C1CCCC3)C1CCCCC12
InChIInChI=1S/C51H61N/c1-2-3-4-18-35-32-34-17-5-10-23-41(34)50(35)44-26-13-14-27-45(44)51(42-24-11-6-19-37(42)38-20-7-12-25-43(38)51)47-33-36(30-31-46(47)50)52-48-28-15-8-21-39(48)40-22-9-16-29-49(40)52/h2-5,8-9,15-17,21,24,28-29,35-37,39-40,44-45,48H,1,6-7,10-14,18-20,22-23,25-27,30-33H2/b4-3-
InChIKeyIFJKYOWLYHNNRQ-ARJAWSKDSA-N
MW688.06 g/mol
LogP12.92
Rot. Bonds4

About CID 89066378

CID 89066378 (PubChem CID 89066378) has the molecular formula C51H61N and a molecular weight of 688.06 g/mol.

Molecular Properties

Compound NameCID 89066378
PubChem CID89066378
Molecular FormulaC51H61N
Molecular Weight688.06 g/mol
Exact Mass687.48
IUPAC Name—
SMILESC=C/C=C\CC1CC2=C(CCC=C2)C12C1=C(CC(N3C4=CC=CCC4C4C=CC=CC43)CC1)C1(C3=CCCCC3C3=C1CCCC3)C1CCCCC12
InChIInChI=1S/C51H61N/c1-2-3-4-18-35-32-34-17-5-10-23-41(34)50(35)44-26-13-14-27-45(44)51(42-24-11-6-19-37(42)38-20-7-12-25-43(38)51)47-33-36(30-31-46(47)50)52-48-28-15-8-21-39(48)40-22-9-16-29-49(40)52/h2-5,8-9,15-17,21,24,28-29,35-37,39-40,44-45,48H,1,6-7,10-14,18-20,22-23,25-27,30-33H2/b4-3-
InChIKeyIFJKYOWLYHNNRQ-ARJAWSKDSA-N
XLogP12.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.06
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89066378?
The IUPAC name of CID 89066378 (CID 89066378) is not available.
What is the SMILES notation for CID 89066378?
The canonical SMILES for CID 89066378 is C=C/C=C\CC1CC2=C(CCC=C2)C12C1=C(CC(N3C4=CC=CCC4C4C=CC=CC43)CC1)C1(C3=CCCCC3C3=C1CCCC3)C1CCCCC12.
What is the InChIKey of CID 89066378?
The InChIKey is IFJKYOWLYHNNRQ-ARJAWSKDSA-N. The full InChI is InChI=1S/C51H61N/c1-2-3-4-18-35-32-34-17-5-10-23-41(34)50(35)44-26-13-14-27-45(44)51(42-24-11-6-19-37(42)38-20-7-12-25-43(38)51)47-33-36(30-31-46(47)50)52-48-28-15-8-21-39(48)40-22-9-16-29-49(40)52/h2-5,8-9,15-17,21,24,28-29,35-37,39-40,44-45,48H,1,6-7,10-14,18-20,22-23,25-27,30-33H2/b4-3-.
What are the key properties of CID 89066378?
CID 89066378 has a molecular weight of 688.06 g/mol, XLogP of 12.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89066378 is sourced from PubChem (CID 89066378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).