2-(3-bromophenyl)-4,6-diphenylpyrimidine;3,6-dibromo-9H-carbazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole;(9-phenylcarbazol-3-yl)boronic acid;3-(9-phenylcarbazol-3-yl)-6-(9-phenyl-9H-fluoren-3-yl)-9H-carbazole

C171H113BBr3N11O2 — CID 158051424

IUPAC2-(3-bromophenyl)-4,6-diphenylpyrimidine;3,6-dibromo-9H-carbazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole;(9-phenylcarbazol-3-yl)boronic acid;3-(9-phenylcarbazol-3-yl)-6-(9-phenyl-9H-fluoren-3-yl)-9H-carbazole
SMILESBrc1ccc2[nH]c3ccc(Br)cc3c2c1.Brc1cccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1.OB(O)c1ccc2c(c1)c1ccccc1n2-c1ccccc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)n2)cc1.c1ccc(C2c3ccccc3-c3cc(-c4ccc5[nH]c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6c5c4)ccc32)cc1
InChIInChI=1S/C70H45N5.C49H32N2.C22H15BrN2.C18H14BNO2.C12H7Br2N/c1-5-18-46(19-6-1)62-45-63(47-20-7-2-8-21-47)72-70(71-62)52-22-17-27-55(40-52)75-68-38-34-50(48-32-36-66-58(41-48)56-28-13-15-30-64(56)73(66)53-23-9-3-10-24-53)43-60(68)61-44-51(35-39-69(61)75)49-33-37-67-59(42-49)57-29-14-16-31-65(57)74(67)54-25-11-4-12-26-54;1-3-11-31(12-4-1)49-39-17-8-7-15-37(39)41-27-32(19-23-40(41)49)33-20-24-45-42(28-33)43-29-34(21-25-46(43)50-45)35-22-26-48-44(30-35)38-16-9-10-18-47(38)51(48)36-13-5-2-6-14-36;23-19-13-7-12-18(14-19)22-24-20(16-8-3-1-4-9-16)15-21(25-22)17-10-5-2-6-11-17;21-19(22)13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-45H;1-30,49-50H;1-15H;1-12,21-22H;1-6,15H
InChIKeyFJNLQSSQKHDIHX-UHFFFAOYSA-N
MW2604.38 g/mol
LogP44.57
Rot. Bonds17

About 2-(3-bromophenyl)-4,6-diphenylpyrimidine;3,6-dibromo-9H-carbazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole;(9-phenylcarbazol-3-yl)boronic acid;3-(9-phenylcarbazol-3-yl)-6-(9-phenyl-9H-fluoren-3-yl)-9H-carbazole

2-(3-bromophenyl)-4,6-diphenylpyrimidine;3,6-dibromo-9H-carbazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole;(9-phenylcarbazol-3-yl)boronic acid;3-(9-phenylcarbazol-3-yl)-6-(9-phenyl-9H-fluoren-3-yl)-9H-carbazole (PubChem CID 158051424) has the molecular formula C171H113BBr3N11O2 and a molecular weight of 2604.38 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4,6-diphenylpyrimidine;3,6-dibromo-9H-carbazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole;(9-phenylcarbazol-3-yl)boronic acid;3-(9-phenylcarbazol-3-yl)-6-(9-phenyl-9H-fluoren-3-yl)-9H-carbazole.

Molecular Properties

Compound Name2-(3-bromophenyl)-4,6-diphenylpyrimidine;3,6-dibromo-9H-carbazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole;(9-phenylcarbazol-3-yl)boronic acid;3-(9-phenylcarbazol-3-yl)-6-(9-phenyl-9H-fluoren-3-yl)-9H-carbazole
PubChem CID158051424
Molecular FormulaC171H113BBr3N11O2
Molecular Weight2604.38 g/mol
Exact Mass2599.67
IUPAC Name2-(3-bromophenyl)-4,6-diphenylpyrimidine;3,6-dibromo-9H-carbazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole;(9-phenylcarbazol-3-yl)boronic acid;3-(9-phenylcarbazol-3-yl)-6-(9-phenyl-9H-fluoren-3-yl)-9H-carbazole
SMILESBrc1ccc2[nH]c3ccc(Br)cc3c2c1.Brc1cccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1.OB(O)c1ccc2c(c1)c1ccccc1n2-c1ccccc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)n2)cc1.c1ccc(C2c3ccccc3-c3cc(-c4ccc5[nH]c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6c5c4)ccc32)cc1
InChIInChI=1S/C70H45N5.C49H32N2.C22H15BrN2.C18H14BNO2.C12H7Br2N/c1-5-18-46(19-6-1)62-45-63(47-20-7-2-8-21-47)72-70(71-62)52-22-17-27-55(40-52)75-68-38-34-50(48-32-36-66-58(41-48)56-28-13-15-30-64(56)73(66)53-23-9-3-10-24-53)43-60(68)61-44-51(35-39-69(61)75)49-33-37-67-59(42-49)57-29-14-16-31-65(57)74(67)54-25-11-4-12-26-54;1-3-11-31(12-4-1)49-39-17-8-7-15-37(39)41-27-32(19-23-40(41)49)33-20-24-45-42(28-33)43-29-34(21-25-46(43)50-45)35-22-26-48-44(30-35)38-16-9-10-18-47(38)51(48)36-13-5-2-6-14-36;23-19-13-7-12-18(14-19)22-24-20(16-8-3-1-4-9-16)15-21(25-22)17-10-5-2-6-11-17;21-19(22)13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-45H;1-30,49-50H;1-15H;1-12,21-22H;1-6,15H
InChIKeyFJNLQSSQKHDIHX-UHFFFAOYSA-N
XLogP44.57
TPSA148.25 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002604.38
LogP ≤ 544.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-(3-bromophenyl)-4,6-diphenylpyrimidine;3,6-dibromo-9H-carbazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole;(9-phenylcarbazol-3-yl)boronic acid;3-(9-phenylcarbazol-3-yl)-6-(9-phenyl-9H-fluoren-3-yl)-9H-carbazole with MolForge

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Related Compounds

14,24-Dibromo-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-19,28-diphenyl-10,19,28-triazanonacyclo[18.15.0.02,18.03,8.09,17.011,16.021,29.022,27.030,35]pentatriaconta-1(20),2(18),3,5,7,9(17),11(16),12,14,21(29),22(27),23,25,30,32,34-hexadecaene
CID 118473627
6-[5-(3-bromophenyl)cyclohexa-2,4-dien-1-yl]-2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-9H-carbazol-1-yl]-9-phenylcarbazole
CID 123220692
9-phenyl-2-(9-phenylcarbazol-3-yl)-7-[9-[3-[6-[4-[3-[9-phenyl-7-(9-phenylcarbazol-3-yl)carbazol-2-yl]carbazol-9-yl]phenyl]-4-[3-[3-[9-phenyl-7-(9-phenylcarbazol-3-yl)-9H-fluoren-2-yl]carbazol-9-yl]phenyl]quinazolin-2-yl]phenyl]carbazol-3-yl]carbazole
CID 126630474
9-[4-[6-[4-[3,6-bis(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-2-[4-[3,6-bis(9-phenylcarbazol-2-yl)-9H-fluoren-9-yl]phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-2-yl)carbazole
CID 126630555
9-[4-[6-[3,6-bis(9-phenylcarbazol-2-yl)carbazol-9-yl]-2-[3,6-bis(9-phenylcarbazol-2-yl)-9H-fluoren-9-yl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-2-yl)carbazole
CID 126630578
1-(9-phenylcarbazol-2-yl)-8-(9-phenylcarbazol-3-yl)-9-[3-[6-[3-[1-(9-phenylcarbazol-2-yl)-8-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[3-[1-(9-phenylcarbazol-3-yl)-8-(9-phenyl-9H-fluoren-2-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]carbazole
CID 126630632
1-[9-[3-[2,6-bis[3-[3-[9-phenyl-8-(9-phenylcarbazol-1-yl)carbazol-1-yl]carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-9H-fluoren-3-yl]-9-phenyl-8-(9-phenylcarbazol-1-yl)carbazole
CID 126630676
9-[3-[2-(3-Bromophenyl)-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 126632895
9-[6-[4-[3,6-bis(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-2-[3,6-bis(9-phenylcarbazol-2-yl)-9H-fluoren-9-yl]pyrimidin-4-yl]-3-(9-phenylcarbazol-1-yl)-6-(9-phenylcarbazol-2-yl)carbazole
CID 126651816
6-bromo-2,4-bis[4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-9H-pyrimido[4,5-b]indole
CID 132075634
6-Bromo-9-phenyl-2,4-bis[4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]pyrimido[4,5-b]indole
CID 132075652
N-[3-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-(2,5-diphenylphenyl)pyrimidin-2-yl]phenyl]-4-(9-phenylcarbazol-3-yl)-2-[3-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 134236916

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4,6-diphenylpyrimidine;3,6-dibromo-9H-carbazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole;(9-phenylcarbazol-3-yl)boronic acid;3-(9-phenylcarbazol-3-yl)-6-(9-phenyl-9H-fluoren-3-yl)-9H-carbazole?
The IUPAC name of 2-(3-bromophenyl)-4,6-diphenylpyrimidine;3,6-dibromo-9H-carbazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole;(9-phenylcarbazol-3-yl)boronic acid;3-(9-phenylcarbazol-3-yl)-6-(9-phenyl-9H-fluoren-3-yl)-9H-carbazole (CID 158051424) is 2-(3-bromophenyl)-4,6-diphenylpyrimidine;3,6-dibromo-9H-carbazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole;(9-phenylcarbazol-3-yl)boronic acid;3-(9-phenylcarbazol-3-yl)-6-(9-phenyl-9H-fluoren-3-yl)-9H-carbazole.
What is the SMILES notation for 2-(3-bromophenyl)-4,6-diphenylpyrimidine;3,6-dibromo-9H-carbazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole;(9-phenylcarbazol-3-yl)boronic acid;3-(9-phenylcarbazol-3-yl)-6-(9-phenyl-9H-fluoren-3-yl)-9H-carbazole?
The canonical SMILES for 2-(3-bromophenyl)-4,6-diphenylpyrimidine;3,6-dibromo-9H-carbazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole;(9-phenylcarbazol-3-yl)boronic acid;3-(9-phenylcarbazol-3-yl)-6-(9-phenyl-9H-fluoren-3-yl)-9H-carbazole is Brc1ccc2[nH]c3ccc(Br)cc3c2c1.Brc1cccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1.OB(O)c1ccc2c(c1)c1ccccc1n2-c1ccccc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)n2)cc1.c1ccc(C2c3ccccc3-c3cc(-c4ccc5[nH]c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6c5c4)ccc32)cc1.
What is the InChIKey of 2-(3-bromophenyl)-4,6-diphenylpyrimidine;3,6-dibromo-9H-carbazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole;(9-phenylcarbazol-3-yl)boronic acid;3-(9-phenylcarbazol-3-yl)-6-(9-phenyl-9H-fluoren-3-yl)-9H-carbazole?
The InChIKey is FJNLQSSQKHDIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H45N5.C49H32N2.C22H15BrN2.C18H14BNO2.C12H7Br2N/c1-5-18-46(19-6-1)62-45-63(47-20-7-2-8-21-47)72-70(71-62)52-22-17-27-55(40-52)75-68-38-34-50(48-32-36-66-58(41-48)56-28-13-15-30-64(56)73(66)53-23-9-3-10-24-53)43-60(68)61-44-51(35-39-69(61)75)49-33-37-67-59(42-49)57-29-14-16-31-65(57)74(67)54-25-11-4-12-26-54;1-3-11-31(12-4-1)49-39-17-8-7-15-37(39)41-27-32(19-23-40(41)49)33-20-24-45-42(28-33)43-29-34(21-25-46(43)50-45)35-22-26-48-44(30-35)38-16-9-10-18-47(38)51(48)36-13-5-2-6-14-36;23-19-13-7-12-18(14-19)22-24-20(16-8-3-1-4-9-16)15-21(25-22)17-10-5-2-6-11-17;21-19(22)13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14;13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-45H;1-30,49-50H;1-15H;1-12,21-22H;1-6,15H.
What are the key properties of 2-(3-bromophenyl)-4,6-diphenylpyrimidine;3,6-dibromo-9H-carbazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole;(9-phenylcarbazol-3-yl)boronic acid;3-(9-phenylcarbazol-3-yl)-6-(9-phenyl-9H-fluoren-3-yl)-9H-carbazole?
2-(3-bromophenyl)-4,6-diphenylpyrimidine;3,6-dibromo-9H-carbazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole;(9-phenylcarbazol-3-yl)boronic acid;3-(9-phenylcarbazol-3-yl)-6-(9-phenyl-9H-fluoren-3-yl)-9H-carbazole has a molecular weight of 2604.38 g/mol, XLogP of 44.57, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4,6-diphenylpyrimidine;3,6-dibromo-9H-carbazole;9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole;(9-phenylcarbazol-3-yl)boronic acid;3-(9-phenylcarbazol-3-yl)-6-(9-phenyl-9H-fluoren-3-yl)-9H-carbazole is sourced from PubChem (CID 158051424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).