N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dioctylfluoren-2-yl]-1,3,2-dioxaborolane

C102H109B2Br6N5O4 — CID 161045286

IUPACN,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dioctylfluoren-2-yl]-1,3,2-dioxaborolane
SMILESBrc1ccc(N(c2ccc(Br)cc2)c2ccc3c(c2)CC3)cc1.CCC(C)c1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.CCCCCCCCC1(CCCCCCCC)c2cc(B3OCCO3)ccc2-c2ccc(B3OCCO3)cc21.CCCCCCc1ccc(-c2nc(-c3ccc(Br)cc3)nc(-c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C33H48B2O4.C27H25Br2N3.C22H21Br2N.C20H15Br2N/c1-3-5-7-9-11-13-19-33(20-14-12-10-8-6-4-2)31-25-27(34-36-21-22-37-34)15-17-29(31)30-18-16-28(26-32(30)33)35-38-23-24-39-35;1-2-3-4-5-6-19-7-9-20(10-8-19)25-30-26(21-11-15-23(28)16-12-21)32-27(31-25)22-13-17-24(29)18-14-22;1-3-16(2)17-4-10-20(11-5-17)25(21-12-6-18(23)7-13-21)22-14-8-19(24)9-15-22;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/h15-18,25-26H,3-14,19-24H2,1-2H3;7-18H,2-6H2,1H3;4-16H,3H2,1-2H3;3-13H,1-2H2
InChIKeyUBKQSHORPZPOFW-UHFFFAOYSA-N
MW1970.07 g/mol
LogP30.43
Rot. Bonds32

About N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dioctylfluoren-2-yl]-1,3,2-dioxaborolane

N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dioctylfluoren-2-yl]-1,3,2-dioxaborolane (PubChem CID 161045286) has the molecular formula C102H109B2Br6N5O4 and a molecular weight of 1970.07 g/mol. Its IUPAC name is N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dioctylfluoren-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound NameN,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dioctylfluoren-2-yl]-1,3,2-dioxaborolane
PubChem CID161045286
Molecular FormulaC102H109B2Br6N5O4
Molecular Weight1970.07 g/mol
Exact Mass1963.38
IUPAC NameN,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dioctylfluoren-2-yl]-1,3,2-dioxaborolane
SMILESBrc1ccc(N(c2ccc(Br)cc2)c2ccc3c(c2)CC3)cc1.CCC(C)c1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.CCCCCCCCC1(CCCCCCCC)c2cc(B3OCCO3)ccc2-c2ccc(B3OCCO3)cc21.CCCCCCc1ccc(-c2nc(-c3ccc(Br)cc3)nc(-c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C33H48B2O4.C27H25Br2N3.C22H21Br2N.C20H15Br2N/c1-3-5-7-9-11-13-19-33(20-14-12-10-8-6-4-2)31-25-27(34-36-21-22-37-34)15-17-29(31)30-18-16-28(26-32(30)33)35-38-23-24-39-35;1-2-3-4-5-6-19-7-9-20(10-8-19)25-30-26(21-11-15-23(28)16-12-21)32-27(31-25)22-13-17-24(29)18-14-22;1-3-16(2)17-4-10-20(11-5-17)25(21-12-6-18(23)7-13-21)22-14-8-19(24)9-15-22;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/h15-18,25-26H,3-14,19-24H2,1-2H3;7-18H,2-6H2,1H3;4-16H,3H2,1-2H3;3-13H,1-2H2
InChIKeyUBKQSHORPZPOFW-UHFFFAOYSA-N
XLogP30.43
TPSA82.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001970.07
LogP ≤ 530.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dioctylfluoren-2-yl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;2-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 159383096
N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bromobenzene;N-[4-[7-[4-[N-(4-butan-2-ylphenyl)-4-(9,9-dihexyl-7-phenylfluoren-2-yl)anilino]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]-N-(4-phenylphenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane;phenylboronic acid
CID 161208759
N-[4-[7-[9,9-bis[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)pentyl]-7-[4-[4-(4-hexylphenyl)-6-(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-2-yl]-9,9-bis(3-hexylphenyl)fluoren-2-yl]phenyl]-N-(4-butan-2-ylphenyl)-4-methylaniline
CID 58281924
N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2-[2,7-bis(1,3,2-dioxaborolan-2-yl)-9-propylfluoren-9-yl]-N,N-dimethylethanamine;bis(N-(4-butan-2-ylphenyl)-N-[4-[9-[2-(dimethylamino)ethyl]-7-methyl-9-propylfluoren-2-yl]phenyl]-4-methylaniline)
CID 160957148
9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-dibromofluorene;2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine;2-[9,9-bis(3,5-dihexylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,7-dibromo-9,9-bis(pent-4-enyl)fluorene
CID 158886972
N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2-[4-[12,12-dioctyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6,6,12,12-tetraoctyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-b]fluoren-8-yl]-1,3,2-dioxaborolane
CID 157150086
9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-dibromofluorene;2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine;2-[9,9-bis(3,5-dihexylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,7-dibromo-9,9-bis(pent-4-enyl)fluorene;2,7-dibromo-9,9-dioctylfluorene;methane
CID 161110956
N,N-bis(4-bromophenyl)-4-butylaniline;2-bromo-3-hexylthiophene;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158983911
2-N,2-N,7-N,7-N-tetrakis(4-bromophenyl)-9,9-dihexylfluorene-2,7-diamine
CID 134849382
9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,7-dibromofluorene;2-N,7-N-bis(4-bromophenyl)-2-N,7-N-bis(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine;2-[9,9-bis(3,5-dimethylphenyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2,7-dibromo-9,9-dioctylfluorene
CID 159827495
2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane
CID 3591168
2-N-[4-[9,9-bis(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-7-butan-2-ylfluoren-2-yl]phenyl]-7-N-[4-(9,9-dioctyl-7-phenylfluoren-2-yl)phenyl]-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 126630030

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dioctylfluoren-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dioctylfluoren-2-yl]-1,3,2-dioxaborolane (CID 161045286) is N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dioctylfluoren-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dioctylfluoren-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dioctylfluoren-2-yl]-1,3,2-dioxaborolane is Brc1ccc(N(c2ccc(Br)cc2)c2ccc3c(c2)CC3)cc1.CCC(C)c1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.CCCCCCCCC1(CCCCCCCC)c2cc(B3OCCO3)ccc2-c2ccc(B3OCCO3)cc21.CCCCCCc1ccc(-c2nc(-c3ccc(Br)cc3)nc(-c3ccc(Br)cc3)n2)cc1.
What is the InChIKey of N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dioctylfluoren-2-yl]-1,3,2-dioxaborolane?
The InChIKey is UBKQSHORPZPOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48B2O4.C27H25Br2N3.C22H21Br2N.C20H15Br2N/c1-3-5-7-9-11-13-19-33(20-14-12-10-8-6-4-2)31-25-27(34-36-21-22-37-34)15-17-29(31)30-18-16-28(26-32(30)33)35-38-23-24-39-35;1-2-3-4-5-6-19-7-9-20(10-8-19)25-30-26(21-11-15-23(28)16-12-21)32-27(31-25)22-13-17-24(29)18-14-22;1-3-16(2)17-4-10-20(11-5-17)25(21-12-6-18(23)7-13-21)22-14-8-19(24)9-15-22;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/h15-18,25-26H,3-14,19-24H2,1-2H3;7-18H,2-6H2,1H3;4-16H,3H2,1-2H3;3-13H,1-2H2.
What are the key properties of N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dioctylfluoren-2-yl]-1,3,2-dioxaborolane?
N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dioctylfluoren-2-yl]-1,3,2-dioxaborolane has a molecular weight of 1970.07 g/mol, XLogP of 30.43, 32 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;2,4-bis(4-bromophenyl)-6-(4-hexylphenyl)-1,3,5-triazine;2-[7-(1,3,2-dioxaborolan-2-yl)-9,9-dioctylfluoren-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 161045286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).