5-bromo-2,7-ditert-butyl-N,N-bis(4-methoxyphenyl)-9,9-dimethylxanthen-4-amine

C37H42BrNO3 — CID 146405273

IUPAC5-bromo-2,7-ditert-butyl-N,N-bis(4-methoxyphenyl)-9,9-dimethylxanthen-4-amine
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2cc(C(C)(C)C)cc3c2Oc2c(Br)cc(C(C)(C)C)cc2C3(C)C)cc1
InChIInChI=1S/C37H42BrNO3/c1-35(2,3)23-19-29-33(31(38)21-23)42-34-30(37(29,7)8)20-24(36(4,5)6)22-32(34)39(25-11-15-27(40-9)16-12-25)26-13-17-28(41-10)18-14-26/h11-22H,1-10H3
InChIKeyUAVUYDCKVXYSSM-UHFFFAOYSA-N
MW628.65 g/mol
LogP10.96
Rot. Bonds5

About 5-bromo-2,7-ditert-butyl-N,N-bis(4-methoxyphenyl)-9,9-dimethylxanthen-4-amine

5-bromo-2,7-ditert-butyl-N,N-bis(4-methoxyphenyl)-9,9-dimethylxanthen-4-amine (PubChem CID 146405273) has the molecular formula C37H42BrNO3 and a molecular weight of 628.65 g/mol. Its IUPAC name is 5-bromo-2,7-ditert-butyl-N,N-bis(4-methoxyphenyl)-9,9-dimethylxanthen-4-amine.

Molecular Properties

Compound Name5-bromo-2,7-ditert-butyl-N,N-bis(4-methoxyphenyl)-9,9-dimethylxanthen-4-amine
PubChem CID146405273
Molecular FormulaC37H42BrNO3
Molecular Weight628.65 g/mol
Exact Mass627.23
IUPAC Name5-bromo-2,7-ditert-butyl-N,N-bis(4-methoxyphenyl)-9,9-dimethylxanthen-4-amine
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2cc(C(C)(C)C)cc3c2Oc2c(Br)cc(C(C)(C)C)cc2C3(C)C)cc1
InChIInChI=1S/C37H42BrNO3/c1-35(2,3)23-19-29-33(31(38)21-23)42-34-30(37(29,7)8)20-24(36(4,5)6)22-32(34)39(25-11-15-27(40-9)16-12-25)26-13-17-28(41-10)18-14-26/h11-22H,1-10H3
InChIKeyUAVUYDCKVXYSSM-UHFFFAOYSA-N
XLogP10.96
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.65
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-bromo-2,7-ditert-butyl-N,N-bis(4-methoxyphenyl)-9,9-dimethylxanthen-4-amine with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-(5-bromo-2,7-ditert-butyl-9,9-dimethylxanthen-4-yl)benzoate
CID 102145635
17-bromo-5-N,5-N,11-N,11-N-tetrakis(4-methoxyphenyl)-8,8,14,14,22,22-hexamethyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,11-diamine
CID 153294049
N,N-bis(4-methoxyphenyl)-9,9-dimethylfluoren-2-amine
CID 20734434
1-N,1-N,4-N,4-N-tetrakis(4-methoxyphenyl)benzene-1,4-diamine
CID 18996647
2-N,7-N-bis(4-tert-butylphenyl)-2-N,7-N-bis(4-methoxyphenyl)-9,9-dimethylfluorene-2,7-diamine;N-[4-[tert-butyl(dimethyl)silyl]phenyl]-4-[4-(N-[4-[tert-butyl(dimethyl)silyl]phenyl]-4-methoxyanilino)phenyl]-N-(4-methoxyphenyl)aniline;4-[4-(4-methoxy-N-[4-(4-methoxyphenoxy)phenyl]anilino)phenyl]-N-[4-(4-methoxyphenoxy)phenyl]-N-(4-methoxyphenyl)aniline;4-[4-(4-methoxy-N-(4-phenoxyphenyl)anilino)phenyl]-N-(4-methoxyphenyl)-N-(4-phenoxyphenyl)aniline
CID 161110128
2-N,2-N',7-N,7-N'-tetrakis(9,9-dimethylfluoren-2-yl)-2-N,2-N',7-N,7-N'-tetrakis(4-methoxyphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 134516059
4,5-dibromo-2,7-ditert-butyl-9,9-dimethylthioxanthene
CID 123175962
4-N,4-N-bis(4-methoxyphenyl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 70476118
N-[4-[[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-bis[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]methyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 161292893
N-(4-methoxyphenyl)-7-[(E)-2-[7-[(E)-2-[7-(N-(4-methoxyphenyl)-4-methylanilino)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethyl-N-(4-methylphenyl)fluoren-2-amine
CID 59246029
2-bromo-N,N-bis(2-bromo-4-methoxyphenyl)-4-methoxyaniline
CID 13050087
7-[(E)-2-[7-[(E)-2-[7-(4-methoxy-N-(2-methylphenyl)anilino)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-N-(4-methoxyphenyl)-9,9-dimethyl-N-(2-methylphenyl)fluoren-2-amine
CID 59246059

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,7-ditert-butyl-N,N-bis(4-methoxyphenyl)-9,9-dimethylxanthen-4-amine?
The IUPAC name of 5-bromo-2,7-ditert-butyl-N,N-bis(4-methoxyphenyl)-9,9-dimethylxanthen-4-amine (CID 146405273) is 5-bromo-2,7-ditert-butyl-N,N-bis(4-methoxyphenyl)-9,9-dimethylxanthen-4-amine.
What is the SMILES notation for 5-bromo-2,7-ditert-butyl-N,N-bis(4-methoxyphenyl)-9,9-dimethylxanthen-4-amine?
The canonical SMILES for 5-bromo-2,7-ditert-butyl-N,N-bis(4-methoxyphenyl)-9,9-dimethylxanthen-4-amine is COc1ccc(N(c2ccc(OC)cc2)c2cc(C(C)(C)C)cc3c2Oc2c(Br)cc(C(C)(C)C)cc2C3(C)C)cc1.
What is the InChIKey of 5-bromo-2,7-ditert-butyl-N,N-bis(4-methoxyphenyl)-9,9-dimethylxanthen-4-amine?
The InChIKey is UAVUYDCKVXYSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42BrNO3/c1-35(2,3)23-19-29-33(31(38)21-23)42-34-30(37(29,7)8)20-24(36(4,5)6)22-32(34)39(25-11-15-27(40-9)16-12-25)26-13-17-28(41-10)18-14-26/h11-22H,1-10H3.
What are the key properties of 5-bromo-2,7-ditert-butyl-N,N-bis(4-methoxyphenyl)-9,9-dimethylxanthen-4-amine?
5-bromo-2,7-ditert-butyl-N,N-bis(4-methoxyphenyl)-9,9-dimethylxanthen-4-amine has a molecular weight of 628.65 g/mol, XLogP of 10.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,7-ditert-butyl-N,N-bis(4-methoxyphenyl)-9,9-dimethylxanthen-4-amine is sourced from PubChem (CID 146405273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).