CID 158740459

C41H51N — CID 158740459

IUPAC—
SMILESCC.CC.CC.CC.CCC1C2(CC13c1ccccc1-c1c3c3ccccc3n1C)c1ccccc1-c1ccccc12
InChIInChI=1S/C33H27N.4C2H6/c1-3-29-32(25-16-8-4-12-21(25)22-13-5-9-17-26(22)32)20-33(29)27-18-10-6-14-23(27)31-30(33)24-15-7-11-19-28(24)34(31)2;4*1-2/h4-19,29H,3,20H2,1-2H3;4*1-2H3
InChIKeyIMFPNWCDHKFRRX-UHFFFAOYSA-N
MW557.87 g/mol
LogP11.95
Rot. Bonds1

About CID 158740459

CID 158740459 (PubChem CID 158740459) has the molecular formula C41H51N and a molecular weight of 557.87 g/mol.

Molecular Properties

Compound NameCID 158740459
PubChem CID158740459
Molecular FormulaC41H51N
Molecular Weight557.87 g/mol
Exact Mass557.40
IUPAC Name—
SMILESCC.CC.CC.CC.CCC1C2(CC13c1ccccc1-c1c3c3ccccc3n1C)c1ccccc1-c1ccccc12
InChIInChI=1S/C33H27N.4C2H6/c1-3-29-32(25-16-8-4-12-21(25)22-13-5-9-17-26(22)32)20-33(29)27-18-10-6-14-23(27)31-30(33)24-15-7-11-19-28(24)34(31)2;4*1-2/h4-19,29H,3,20H2,1-2H3;4*1-2H3
InChIKeyIMFPNWCDHKFRRX-UHFFFAOYSA-N
XLogP11.95
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.87
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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3-N',6-N'-diethyl-11-methyl-3-N',6-N'-bis(4-methylphenyl)spiro[chromeno[4,3-b]indole-6,9'-fluorene]-3',6'-diamine
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1,1,3,3-tetramethylspiro[cyclobutane-2,9'-fluorene]
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Frequently Asked Questions

What is the IUPAC name of CID 158740459?
The IUPAC name of CID 158740459 (CID 158740459) is not available.
What is the SMILES notation for CID 158740459?
The canonical SMILES for CID 158740459 is CC.CC.CC.CC.CCC1C2(CC13c1ccccc1-c1c3c3ccccc3n1C)c1ccccc1-c1ccccc12.
What is the InChIKey of CID 158740459?
The InChIKey is IMFPNWCDHKFRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N.4C2H6/c1-3-29-32(25-16-8-4-12-21(25)22-13-5-9-17-26(22)32)20-33(29)27-18-10-6-14-23(27)31-30(33)24-15-7-11-19-28(24)34(31)2;4*1-2/h4-19,29H,3,20H2,1-2H3;4*1-2H3.
What are the key properties of CID 158740459?
CID 158740459 has a molecular weight of 557.87 g/mol, XLogP of 11.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158740459 is sourced from PubChem (CID 158740459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).