7-bromo-9,9-bis(2-butyloctyl)-4-methylfluoren-2-amine

C38H60BrN — CID 141406321

IUPAC7-bromo-9,9-bis(2-butyloctyl)-4-methylfluoren-2-amine
SMILESCCCCCCC(CCCC)CC1(CC(CCCC)CCCCCC)c2cc(Br)ccc2-c2c(C)cc(N)cc21
InChIInChI=1S/C38H60BrN/c1-6-10-14-16-20-30(18-12-8-3)27-38(28-31(19-13-9-4)21-17-15-11-7-2)35-25-32(39)22-23-34(35)37-29(5)24-33(40)26-36(37)38/h22-26,30-31H,6-21,27-28,40H2,1-5H3
InChIKeyDYGVXFBTYSWDRG-UHFFFAOYSA-N
MW610.81 g/mol
LogP12.94
Rot. Bonds20

About 7-bromo-9,9-bis(2-butyloctyl)-4-methylfluoren-2-amine

7-bromo-9,9-bis(2-butyloctyl)-4-methylfluoren-2-amine (PubChem CID 141406321) has the molecular formula C38H60BrN and a molecular weight of 610.81 g/mol. Its IUPAC name is 7-bromo-9,9-bis(2-butyloctyl)-4-methylfluoren-2-amine.

Molecular Properties

Compound Name7-bromo-9,9-bis(2-butyloctyl)-4-methylfluoren-2-amine
PubChem CID141406321
Molecular FormulaC38H60BrN
Molecular Weight610.81 g/mol
Exact Mass609.39
IUPAC Name7-bromo-9,9-bis(2-butyloctyl)-4-methylfluoren-2-amine
SMILESCCCCCCC(CCCC)CC1(CC(CCCC)CCCCCC)c2cc(Br)ccc2-c2c(C)cc(N)cc21
InChIInChI=1S/C38H60BrN/c1-6-10-14-16-20-30(18-12-8-3)27-38(28-31(19-13-9-4)21-17-15-11-7-2)35-25-32(39)22-23-34(35)37-29(5)24-33(40)26-36(37)38/h22-26,30-31H,6-21,27-28,40H2,1-5H3
InChIKeyDYGVXFBTYSWDRG-UHFFFAOYSA-N
XLogP12.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.81
LogP ≤ 512.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 7-bromo-9,9-bis(2-butyloctyl)-4-methylfluoren-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-9,9-bis(2-butyloctyl)-4-methylfluoren-2-amine?
The IUPAC name of 7-bromo-9,9-bis(2-butyloctyl)-4-methylfluoren-2-amine (CID 141406321) is 7-bromo-9,9-bis(2-butyloctyl)-4-methylfluoren-2-amine.
What is the SMILES notation for 7-bromo-9,9-bis(2-butyloctyl)-4-methylfluoren-2-amine?
The canonical SMILES for 7-bromo-9,9-bis(2-butyloctyl)-4-methylfluoren-2-amine is CCCCCCC(CCCC)CC1(CC(CCCC)CCCCCC)c2cc(Br)ccc2-c2c(C)cc(N)cc21.
What is the InChIKey of 7-bromo-9,9-bis(2-butyloctyl)-4-methylfluoren-2-amine?
The InChIKey is DYGVXFBTYSWDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60BrN/c1-6-10-14-16-20-30(18-12-8-3)27-38(28-31(19-13-9-4)21-17-15-11-7-2)35-25-32(39)22-23-34(35)37-29(5)24-33(40)26-36(37)38/h22-26,30-31H,6-21,27-28,40H2,1-5H3.
What are the key properties of 7-bromo-9,9-bis(2-butyloctyl)-4-methylfluoren-2-amine?
7-bromo-9,9-bis(2-butyloctyl)-4-methylfluoren-2-amine has a molecular weight of 610.81 g/mol, XLogP of 12.94, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-9,9-bis(2-butyloctyl)-4-methylfluoren-2-amine is sourced from PubChem (CID 141406321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).