2,4-bis(4-bromo-3-methylphenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;4-N,4-N-bis(4-bromophenyl)-1-N,1-N-bis(4-butylphenyl)benzene-1,4-diamine

C93H94Br6N6 — CID 158868509

IUPAC2,4-bis(4-bromo-3-methylphenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;4-N,4-N-bis(4-bromophenyl)-1-N,1-N-bis(4-butylphenyl)benzene-1,4-diamine
SMILESBrc1ccc(N(c2ccc(Br)cc2)c2ccc3c(c2)CC3)cc1.CCCCCCCCCCCCc1ccc(-c2nc(-c3ccc(Br)c(C)c3)nc(-c3ccc(Br)c(C)c3)n2)cc1.CCCCc1ccc(N(c2ccc(CCCC)cc2)c2ccc(N(c3ccc(Br)cc3)c3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C38H38Br2N2.C35H41Br2N3.C20H15Br2N/c1-3-5-7-29-9-17-33(18-10-29)41(34-19-11-30(12-20-34)8-6-4-2)37-25-27-38(28-26-37)42(35-21-13-31(39)14-22-35)36-23-15-32(40)16-24-36;1-4-5-6-7-8-9-10-11-12-13-14-27-15-17-28(18-16-27)33-38-34(29-19-21-31(36)25(2)23-29)40-35(39-33)30-20-22-32(37)26(3)24-30;21-16-4-9-18(10-5-16)23(19-11-6-17(22)7-12-19)20-8-3-14-1-2-15(14)13-20/h9-28H,3-8H2,1-2H3;15-24H,4-14H2,1-3H3;3-13H,1-2H2
InChIKeyJBNWXADIGABIND-UHFFFAOYSA-N
MW1775.24 g/mol
LogP31.09
Rot. Bonds29

About 2,4-bis(4-bromo-3-methylphenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;4-N,4-N-bis(4-bromophenyl)-1-N,1-N-bis(4-butylphenyl)benzene-1,4-diamine

2,4-bis(4-bromo-3-methylphenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;4-N,4-N-bis(4-bromophenyl)-1-N,1-N-bis(4-butylphenyl)benzene-1,4-diamine (PubChem CID 158868509) has the molecular formula C93H94Br6N6 and a molecular weight of 1775.24 g/mol. Its IUPAC name is 2,4-bis(4-bromo-3-methylphenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;4-N,4-N-bis(4-bromophenyl)-1-N,1-N-bis(4-butylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2,4-bis(4-bromo-3-methylphenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;4-N,4-N-bis(4-bromophenyl)-1-N,1-N-bis(4-butylphenyl)benzene-1,4-diamine
PubChem CID158868509
Molecular FormulaC93H94Br6N6
Molecular Weight1775.24 g/mol
Exact Mass1768.26
IUPAC Name2,4-bis(4-bromo-3-methylphenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;4-N,4-N-bis(4-bromophenyl)-1-N,1-N-bis(4-butylphenyl)benzene-1,4-diamine
SMILESBrc1ccc(N(c2ccc(Br)cc2)c2ccc3c(c2)CC3)cc1.CCCCCCCCCCCCc1ccc(-c2nc(-c3ccc(Br)c(C)c3)nc(-c3ccc(Br)c(C)c3)n2)cc1.CCCCc1ccc(N(c2ccc(CCCC)cc2)c2ccc(N(c3ccc(Br)cc3)c3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C38H38Br2N2.C35H41Br2N3.C20H15Br2N/c1-3-5-7-29-9-17-33(18-10-29)41(34-19-11-30(12-20-34)8-6-4-2)37-25-27-38(28-26-37)42(35-21-13-31(39)14-22-35)36-23-15-32(40)16-24-36;1-4-5-6-7-8-9-10-11-12-13-14-27-15-17-28(18-16-27)33-38-34(29-19-21-31(36)25(2)23-29)40-35(39-33)30-20-22-32(37)26(3)24-30;21-16-4-9-18(10-5-16)23(19-11-6-17(22)7-12-19)20-8-3-14-1-2-15(14)13-20/h9-28H,3-8H2,1-2H3;15-24H,4-14H2,1-3H3;3-13H,1-2H2
InChIKeyJBNWXADIGABIND-UHFFFAOYSA-N
XLogP31.09
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001775.24
LogP ≤ 531.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,4-bis(4-bromo-3-methylphenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;4-N,4-N-bis(4-bromophenyl)-1-N,1-N-bis(4-butylphenyl)benzene-1,4-diamine with MolForge

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Related Compounds

4-N-(4-bromophenyl)-2-N,4-N-bis(4-butan-2-ylphenyl)-2-N-(4-iodophenyl)-6-phenyl-1,3,5-triazine-2,4-diamine
CID 23557769
N-[4-(6-bromopyren-1-yl)phenyl]-4,6-dimethyl-N-phenyl-1,3,5-triazin-2-amine
CID 90224374
N-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)biphenylen-1-yl]phenyl]-3-phenyl-N-(3-phenylphenyl)aniline
CID 117854724
N,N-bis(4-bromophenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)aniline
CID 140256506
2-N,4-N-bis(4-bromophenyl)-2-N,4-N-bis(4-butan-2-ylphenyl)-6-phenyl-1,3,5-triazine-2,4-diamine
CID 142075073
4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline
CID 142497327
4-[3-bromo-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline
CID 142497331
9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-dibromofluorene;2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;2,7-dibromo-9,9-dioctylfluorene;1-N,1-N,4-N,4-N-tetrakis(4-bromophenyl)benzene-1,4-diamine
CID 157200028
1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)benzene-1,4-diamine;2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine;2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;2,7-dibromo-9,9-bis(pent-4-enyl)fluorene
CID 157377144
1-N,4-N-bis(4-bromophenyl)-1-N,4-N-bis(4-tert-butyl-2,6-dimethylphenyl)benzene-1,4-diamine;2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;2,7-dibromo-9,9-bis(4-hexylphenyl)fluorene
CID 158092105
2,4-bis(4-tert-butylphenyl)-6-(3,5-dibromo-4-methylphenyl)-1,3,5-triazine;3,5-dibromo-N,N-bis(4-tert-butylphenyl)-4-methylaniline
CID 159562758
9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-dibromofluorene;4-N,4-N-bis(4-bromophenyl)-1-N,1-N-bis(4-butylphenyl)benzene-1,4-diamine;2,4-bis(4-bromophenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;2,7-dibromo-9,9-dioctylfluorene
CID 160971098

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-bromo-3-methylphenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;4-N,4-N-bis(4-bromophenyl)-1-N,1-N-bis(4-butylphenyl)benzene-1,4-diamine?
The IUPAC name of 2,4-bis(4-bromo-3-methylphenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;4-N,4-N-bis(4-bromophenyl)-1-N,1-N-bis(4-butylphenyl)benzene-1,4-diamine (CID 158868509) is 2,4-bis(4-bromo-3-methylphenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;4-N,4-N-bis(4-bromophenyl)-1-N,1-N-bis(4-butylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 2,4-bis(4-bromo-3-methylphenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;4-N,4-N-bis(4-bromophenyl)-1-N,1-N-bis(4-butylphenyl)benzene-1,4-diamine?
The canonical SMILES for 2,4-bis(4-bromo-3-methylphenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;4-N,4-N-bis(4-bromophenyl)-1-N,1-N-bis(4-butylphenyl)benzene-1,4-diamine is Brc1ccc(N(c2ccc(Br)cc2)c2ccc3c(c2)CC3)cc1.CCCCCCCCCCCCc1ccc(-c2nc(-c3ccc(Br)c(C)c3)nc(-c3ccc(Br)c(C)c3)n2)cc1.CCCCc1ccc(N(c2ccc(CCCC)cc2)c2ccc(N(c3ccc(Br)cc3)c3ccc(Br)cc3)cc2)cc1.
What is the InChIKey of 2,4-bis(4-bromo-3-methylphenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;4-N,4-N-bis(4-bromophenyl)-1-N,1-N-bis(4-butylphenyl)benzene-1,4-diamine?
The InChIKey is JBNWXADIGABIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38Br2N2.C35H41Br2N3.C20H15Br2N/c1-3-5-7-29-9-17-33(18-10-29)41(34-19-11-30(12-20-34)8-6-4-2)37-25-27-38(28-26-37)42(35-21-13-31(39)14-22-35)36-23-15-32(40)16-24-36;1-4-5-6-7-8-9-10-11-12-13-14-27-15-17-28(18-16-27)33-38-34(29-19-21-31(36)25(2)23-29)40-35(39-33)30-20-22-32(37)26(3)24-30;21-16-4-9-18(10-5-16)23(19-11-6-17(22)7-12-19)20-8-3-14-1-2-15(14)13-20/h9-28H,3-8H2,1-2H3;15-24H,4-14H2,1-3H3;3-13H,1-2H2.
What are the key properties of 2,4-bis(4-bromo-3-methylphenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;4-N,4-N-bis(4-bromophenyl)-1-N,1-N-bis(4-butylphenyl)benzene-1,4-diamine?
2,4-bis(4-bromo-3-methylphenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;4-N,4-N-bis(4-bromophenyl)-1-N,1-N-bis(4-butylphenyl)benzene-1,4-diamine has a molecular weight of 1775.24 g/mol, XLogP of 31.09, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-bromo-3-methylphenyl)-6-(4-dodecylphenyl)-1,3,5-triazine;N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;4-N,4-N-bis(4-bromophenyl)-1-N,1-N-bis(4-butylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 158868509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).