3-bromo-9-[7-(3-bromocarbazol-9-yl)-9,9-dihexylfluoren-2-yl]carbazole

C49H46Br2N2 — CID 58351411

IUPAC3-bromo-9-[7-(3-bromocarbazol-9-yl)-9,9-dihexylfluoren-2-yl]carbazole
SMILESCCCCCCC1(CCCCCC)c2cc(-n3c4ccccc4c4cc(Br)ccc43)ccc2-c2ccc(-n3c4ccccc4c4cc(Br)ccc43)cc21
InChIInChI=1S/C49H46Br2N2/c1-3-5-7-13-27-49(28-14-8-6-4-2)43-31-35(52-45-17-11-9-15-39(45)41-29-33(50)19-25-47(41)52)21-23-37(43)38-24-22-36(32-44(38)49)53-46-18-12-10-16-40(46)42-30-34(51)20-26-48(42)53/h9-12,15-26,29-32H,3-8,13-14,27-28H2,1-2H3
InChIKeyQAGJHHNYSIFCKO-UHFFFAOYSA-N
MW822.73 g/mol
LogP15.61
Rot. Bonds12

About 3-bromo-9-[7-(3-bromocarbazol-9-yl)-9,9-dihexylfluoren-2-yl]carbazole

3-bromo-9-[7-(3-bromocarbazol-9-yl)-9,9-dihexylfluoren-2-yl]carbazole (PubChem CID 58351411) has the molecular formula C49H46Br2N2 and a molecular weight of 822.73 g/mol. Its IUPAC name is 3-bromo-9-[7-(3-bromocarbazol-9-yl)-9,9-dihexylfluoren-2-yl]carbazole.

Molecular Properties

Compound Name3-bromo-9-[7-(3-bromocarbazol-9-yl)-9,9-dihexylfluoren-2-yl]carbazole
PubChem CID58351411
Molecular FormulaC49H46Br2N2
Molecular Weight822.73 g/mol
Exact Mass820.20
IUPAC Name3-bromo-9-[7-(3-bromocarbazol-9-yl)-9,9-dihexylfluoren-2-yl]carbazole
SMILESCCCCCCC1(CCCCCC)c2cc(-n3c4ccccc4c4cc(Br)ccc43)ccc2-c2ccc(-n3c4ccccc4c4cc(Br)ccc43)cc21
InChIInChI=1S/C49H46Br2N2/c1-3-5-7-13-27-49(28-14-8-6-4-2)43-31-35(52-45-17-11-9-15-39(45)41-29-33(50)19-25-47(41)52)21-23-37(43)38-24-22-36(32-44(38)49)53-46-18-12-10-16-40(46)42-30-34(51)20-26-48(42)53/h9-12,15-26,29-32H,3-8,13-14,27-28H2,1-2H3
InChIKeyQAGJHHNYSIFCKO-UHFFFAOYSA-N
XLogP15.61
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.73
LogP ≤ 515.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-9-[7-(3-bromocarbazol-9-yl)-9,9-dihexylfluoren-2-yl]carbazole 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 3-bromo-9-[7-(3-bromocarbazol-9-yl)-9,9-dihexylfluoren-2-yl]carbazole?
The IUPAC name of 3-bromo-9-[7-(3-bromocarbazol-9-yl)-9,9-dihexylfluoren-2-yl]carbazole (CID 58351411) is 3-bromo-9-[7-(3-bromocarbazol-9-yl)-9,9-dihexylfluoren-2-yl]carbazole.
What is the SMILES notation for 3-bromo-9-[7-(3-bromocarbazol-9-yl)-9,9-dihexylfluoren-2-yl]carbazole?
The canonical SMILES for 3-bromo-9-[7-(3-bromocarbazol-9-yl)-9,9-dihexylfluoren-2-yl]carbazole is CCCCCCC1(CCCCCC)c2cc(-n3c4ccccc4c4cc(Br)ccc43)ccc2-c2ccc(-n3c4ccccc4c4cc(Br)ccc43)cc21.
What is the InChIKey of 3-bromo-9-[7-(3-bromocarbazol-9-yl)-9,9-dihexylfluoren-2-yl]carbazole?
The InChIKey is QAGJHHNYSIFCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46Br2N2/c1-3-5-7-13-27-49(28-14-8-6-4-2)43-31-35(52-45-17-11-9-15-39(45)41-29-33(50)19-25-47(41)52)21-23-37(43)38-24-22-36(32-44(38)49)53-46-18-12-10-16-40(46)42-30-34(51)20-26-48(42)53/h9-12,15-26,29-32H,3-8,13-14,27-28H2,1-2H3.
What are the key properties of 3-bromo-9-[7-(3-bromocarbazol-9-yl)-9,9-dihexylfluoren-2-yl]carbazole?
3-bromo-9-[7-(3-bromocarbazol-9-yl)-9,9-dihexylfluoren-2-yl]carbazole has a molecular weight of 822.73 g/mol, XLogP of 15.61, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9-[7-(3-bromocarbazol-9-yl)-9,9-dihexylfluoren-2-yl]carbazole is sourced from PubChem (CID 58351411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).