CID 139115952

C40H33Br — CID 139115952

IUPAC—
SMILESCC1(C)CC2(c3ccccc3-c3ccccc32)c2c1cc1c(c2Br)C2(CC1(C)C)c1ccccc1-c1ccccc12
InChIInChI=1S/C40H33Br/c1-37(2)22-39(28-17-9-5-13-24(28)25-14-6-10-18-29(25)39)34-32(37)21-33-35(36(34)41)40(23-38(33,3)4)30-19-11-7-15-26(30)27-16-8-12-20-31(27)40/h5-21H,22-23H2,1-4H3
InChIKeyGUFLAMPHBOUYNS-UHFFFAOYSA-N
MW593.61 g/mol
LogP10.44
Rot. Bonds

About CID 139115952

CID 139115952 (PubChem CID 139115952) has the molecular formula C40H33Br and a molecular weight of 593.61 g/mol.

Molecular Properties

Compound NameCID 139115952
PubChem CID139115952
Molecular FormulaC40H33Br
Molecular Weight593.61 g/mol
Exact Mass592.18
IUPAC Name—
SMILESCC1(C)CC2(c3ccccc3-c3ccccc32)c2c1cc1c(c2Br)C2(CC1(C)C)c1ccccc1-c1ccccc12
InChIInChI=1S/C40H33Br/c1-37(2)22-39(28-17-9-5-13-24(28)25-14-6-10-18-29(25)39)34-32(37)21-33-35(36(34)41)40(23-38(33,3)4)30-19-11-7-15-26(30)27-16-8-12-20-31(27)40/h5-21H,22-23H2,1-4H3
InChIKeyGUFLAMPHBOUYNS-UHFFFAOYSA-N
XLogP10.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.61
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of CID 139115952?
The IUPAC name of CID 139115952 (CID 139115952) is not available.
What is the SMILES notation for CID 139115952?
The canonical SMILES for CID 139115952 is CC1(C)CC2(c3ccccc3-c3ccccc32)c2c1cc1c(c2Br)C2(CC1(C)C)c1ccccc1-c1ccccc12.
What is the InChIKey of CID 139115952?
The InChIKey is GUFLAMPHBOUYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33Br/c1-37(2)22-39(28-17-9-5-13-24(28)25-14-6-10-18-29(25)39)34-32(37)21-33-35(36(34)41)40(23-38(33,3)4)30-19-11-7-15-26(30)27-16-8-12-20-31(27)40/h5-21H,22-23H2,1-4H3.
What are the key properties of CID 139115952?
CID 139115952 has a molecular weight of 593.61 g/mol, XLogP of 10.44, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139115952 is sourced from PubChem (CID 139115952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).