2-[12-[2-[bis(trifluoromethyl)amino]ethyl]-2,8-dibromo-6,6-bis(4-tert-butylphenyl)indeno[1,2-b]fluoren-12-yl]-N,N-bis(trifluoromethyl)ethanamine

C48H42Br2F12N2 — CID 88552420

IUPAC2-[12-[2-[bis(trifluoromethyl)amino]ethyl]-2,8-dibromo-6,6-bis(4-tert-butylphenyl)indeno[1,2-b]fluoren-12-yl]-N,N-bis(trifluoromethyl)ethanamine
SMILESCC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)c3cc(Br)ccc3-c3cc4c(cc32)-c2ccc(Br)cc2C4(CCN(C(F)(F)F)C(F)(F)F)CCN(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C48H42Br2F12N2/c1-41(2,3)27-7-11-29(12-8-27)44(30-13-9-28(10-14-30)42(4,5)6)39-24-32(50)16-18-34(39)36-25-38-35(26-40(36)44)33-17-15-31(49)23-37(33)43(38,19-21-63(45(51,52)53)46(54,55)56)20-22-64(47(57,58)59)48(60,61)62/h7-18,23-26H,19-22H2,1-6H3
InChIKeyBKOKKBXIXWVDSC-UHFFFAOYSA-N
MW1034.66 g/mol
LogP15.90
Rot. Bonds8

About 2-[12-[2-[bis(trifluoromethyl)amino]ethyl]-2,8-dibromo-6,6-bis(4-tert-butylphenyl)indeno[1,2-b]fluoren-12-yl]-N,N-bis(trifluoromethyl)ethanamine

2-[12-[2-[bis(trifluoromethyl)amino]ethyl]-2,8-dibromo-6,6-bis(4-tert-butylphenyl)indeno[1,2-b]fluoren-12-yl]-N,N-bis(trifluoromethyl)ethanamine (PubChem CID 88552420) has the molecular formula C48H42Br2F12N2 and a molecular weight of 1034.66 g/mol. Its IUPAC name is 2-[12-[2-[bis(trifluoromethyl)amino]ethyl]-2,8-dibromo-6,6-bis(4-tert-butylphenyl)indeno[1,2-b]fluoren-12-yl]-N,N-bis(trifluoromethyl)ethanamine.

Molecular Properties

Compound Name2-[12-[2-[bis(trifluoromethyl)amino]ethyl]-2,8-dibromo-6,6-bis(4-tert-butylphenyl)indeno[1,2-b]fluoren-12-yl]-N,N-bis(trifluoromethyl)ethanamine
PubChem CID88552420
Molecular FormulaC48H42Br2F12N2
Molecular Weight1034.66 g/mol
Exact Mass1032.15
IUPAC Name2-[12-[2-[bis(trifluoromethyl)amino]ethyl]-2,8-dibromo-6,6-bis(4-tert-butylphenyl)indeno[1,2-b]fluoren-12-yl]-N,N-bis(trifluoromethyl)ethanamine
SMILESCC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)c3cc(Br)ccc3-c3cc4c(cc32)-c2ccc(Br)cc2C4(CCN(C(F)(F)F)C(F)(F)F)CCN(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C48H42Br2F12N2/c1-41(2,3)27-7-11-29(12-8-27)44(30-13-9-28(10-14-30)42(4,5)6)39-24-32(50)16-18-34(39)36-25-38-35(26-40(36)44)33-17-15-31(49)23-37(33)43(38,19-21-63(45(51,52)53)46(54,55)56)20-22-64(47(57,58)59)48(60,61)62/h7-18,23-26H,19-22H2,1-6H3
InChIKeyBKOKKBXIXWVDSC-UHFFFAOYSA-N
XLogP15.90
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.66
LogP ≤ 515.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-[12-[2-[bis(trifluoromethyl)amino]ethyl]-2,8-dibromo-6,6-bis(4-tert-butylphenyl)indeno[1,2-b]fluoren-12-yl]-N,N-bis(trifluoromethyl)ethanamine with MolForge

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Related Compounds

2,8-dibromo-6,6-bis(4-tert-butylphenyl)-12,12-bis(4,4,4-trifluorobutyl)indeno[1,2-b]fluorene
CID 88552422
CID 88915068
CID 88915068
2,7-dibromo-9,10-bis(4-tert-butylphenyl)phenanthrene-9,10-diol;2,7-dibromo-10,10-bis(4-tert-butylphenyl)phenanthren-9-one
CID 159551451
CID 123344252
CID 123344252
CID 89302466
CID 89302466
CID 88907804
CID 88907804
2,8-dibromo-6,6,12,12-tetrakis(3-bromopropyl)indeno[1,2-b]fluorene
CID 137443816
9-(4-tert-butylphenyl)-2,7-dimethyl-9-(4-methylphenyl)fluorene
CID 58371098
9-N,10-N,10-N-tris(4-tert-butylphenyl)-9-N-[4-[2,7-dibromo-9-(4-hexylphenyl)fluoren-9-yl]phenyl]anthracene-9,10-diamine
CID 140553749
6,6-bis(4-tert-butylphenyl)-8-methyl-2-(6-methylanthracen-2-yl)-12,12-dioctylindeno[1,2-b]fluorene
CID 123860863
2,7-dibromo-9,9-bis(2-bromoethyl)fluorene
CID 68813933
4-[2,7-dibromo-9-(3,5-dimethylphenyl)fluoren-9-yl]phenol
CID 174433449

Frequently Asked Questions

What is the IUPAC name of 2-[12-[2-[bis(trifluoromethyl)amino]ethyl]-2,8-dibromo-6,6-bis(4-tert-butylphenyl)indeno[1,2-b]fluoren-12-yl]-N,N-bis(trifluoromethyl)ethanamine?
The IUPAC name of 2-[12-[2-[bis(trifluoromethyl)amino]ethyl]-2,8-dibromo-6,6-bis(4-tert-butylphenyl)indeno[1,2-b]fluoren-12-yl]-N,N-bis(trifluoromethyl)ethanamine (CID 88552420) is 2-[12-[2-[bis(trifluoromethyl)amino]ethyl]-2,8-dibromo-6,6-bis(4-tert-butylphenyl)indeno[1,2-b]fluoren-12-yl]-N,N-bis(trifluoromethyl)ethanamine.
What is the SMILES notation for 2-[12-[2-[bis(trifluoromethyl)amino]ethyl]-2,8-dibromo-6,6-bis(4-tert-butylphenyl)indeno[1,2-b]fluoren-12-yl]-N,N-bis(trifluoromethyl)ethanamine?
The canonical SMILES for 2-[12-[2-[bis(trifluoromethyl)amino]ethyl]-2,8-dibromo-6,6-bis(4-tert-butylphenyl)indeno[1,2-b]fluoren-12-yl]-N,N-bis(trifluoromethyl)ethanamine is CC(C)(C)c1ccc(C2(c3ccc(C(C)(C)C)cc3)c3cc(Br)ccc3-c3cc4c(cc32)-c2ccc(Br)cc2C4(CCN(C(F)(F)F)C(F)(F)F)CCN(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[12-[2-[bis(trifluoromethyl)amino]ethyl]-2,8-dibromo-6,6-bis(4-tert-butylphenyl)indeno[1,2-b]fluoren-12-yl]-N,N-bis(trifluoromethyl)ethanamine?
The InChIKey is BKOKKBXIXWVDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42Br2F12N2/c1-41(2,3)27-7-11-29(12-8-27)44(30-13-9-28(10-14-30)42(4,5)6)39-24-32(50)16-18-34(39)36-25-38-35(26-40(36)44)33-17-15-31(49)23-37(33)43(38,19-21-63(45(51,52)53)46(54,55)56)20-22-64(47(57,58)59)48(60,61)62/h7-18,23-26H,19-22H2,1-6H3.
What are the key properties of 2-[12-[2-[bis(trifluoromethyl)amino]ethyl]-2,8-dibromo-6,6-bis(4-tert-butylphenyl)indeno[1,2-b]fluoren-12-yl]-N,N-bis(trifluoromethyl)ethanamine?
2-[12-[2-[bis(trifluoromethyl)amino]ethyl]-2,8-dibromo-6,6-bis(4-tert-butylphenyl)indeno[1,2-b]fluoren-12-yl]-N,N-bis(trifluoromethyl)ethanamine has a molecular weight of 1034.66 g/mol, XLogP of 15.90, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-[2-[bis(trifluoromethyl)amino]ethyl]-2,8-dibromo-6,6-bis(4-tert-butylphenyl)indeno[1,2-b]fluoren-12-yl]-N,N-bis(trifluoromethyl)ethanamine is sourced from PubChem (CID 88552420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).