N,N-bis(4-bromophenyl)-4-(9-phenylcarbazol-3-yl)aniline;2-[2,5-bis(hex-5-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C66H72B2Br2N2O4 — CID 167642117

IUPACN,N-bis(4-bromophenyl)-4-(9-phenylcarbazol-3-yl)aniline;2-[2,5-bis(hex-5-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESBrc1ccc(N(c2ccc(Br)cc2)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)cc1.C=CCCCCc1cc(B2OC(C)(C)C(C)(C)O2)c(CCCCC=C)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C36H24Br2N2.C30H48B2O4/c37-27-13-19-31(20-14-27)39(32-21-15-28(38)16-22-32)30-17-10-25(11-18-30)26-12-23-36-34(24-26)33-8-4-5-9-35(33)40(36)29-6-2-1-3-7-29;1-11-13-15-17-19-23-21-26(32-35-29(7,8)30(9,10)36-32)24(20-18-16-14-12-2)22-25(23)31-33-27(3,4)28(5,6)34-31/h1-24H;11-12,21-22H,1-2,13-20H2,3-10H3
InChIKeyPHTGXDCMRLIQFU-UHFFFAOYSA-N
MW1138.74 g/mol
LogP17.53
Rot. Bonds17

About N,N-bis(4-bromophenyl)-4-(9-phenylcarbazol-3-yl)aniline;2-[2,5-bis(hex-5-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

N,N-bis(4-bromophenyl)-4-(9-phenylcarbazol-3-yl)aniline;2-[2,5-bis(hex-5-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 167642117) has the molecular formula C66H72B2Br2N2O4 and a molecular weight of 1138.74 g/mol. Its IUPAC name is N,N-bis(4-bromophenyl)-4-(9-phenylcarbazol-3-yl)aniline;2-[2,5-bis(hex-5-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound NameN,N-bis(4-bromophenyl)-4-(9-phenylcarbazol-3-yl)aniline;2-[2,5-bis(hex-5-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID167642117
Molecular FormulaC66H72B2Br2N2O4
Molecular Weight1138.74 g/mol
Exact Mass1136.40
IUPAC NameN,N-bis(4-bromophenyl)-4-(9-phenylcarbazol-3-yl)aniline;2-[2,5-bis(hex-5-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESBrc1ccc(N(c2ccc(Br)cc2)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)cc1.C=CCCCCc1cc(B2OC(C)(C)C(C)(C)O2)c(CCCCC=C)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C36H24Br2N2.C30H48B2O4/c37-27-13-19-31(20-14-27)39(32-21-15-28(38)16-22-32)30-17-10-25(11-18-30)26-12-23-36-34(24-26)33-8-4-5-9-35(33)40(36)29-6-2-1-3-7-29;1-11-13-15-17-19-23-21-26(32-35-29(7,8)30(9,10)36-32)24(20-18-16-14-12-2)22-25(23)31-33-27(3,4)28(5,6)34-31/h1-24H;11-12,21-22H,1-2,13-20H2,3-10H3
InChIKeyPHTGXDCMRLIQFU-UHFFFAOYSA-N
XLogP17.53
TPSA45.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001138.74
LogP ≤ 517.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-N-phenyl-4-(9-phenylcarbazol-3-yl)aniline
CID 66584191
N-[4-[4-(4-bromophenyl)phenyl]phenyl]-N,9-diphenylcarbazol-3-amine
CID 121328111
N,N-diphenyl-3-(9-phenylcarbazol-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 142710965
4-[4-(4-ethenylphenyl)phenyl]-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 58568926
N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 59469837
3-bromo-6-phenyl-9-(3-phenylphenyl)carbazole;3-phenyl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 158301935
9-phenyl-N-(4-phenylphenyl)-N-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazol-3-amine
CID 170690267
3-bromo-N-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 149383852
4-N-[4-[9-(4-ethenylphenyl)carbazol-3-yl]phenyl]-4-N-[4-[4-[4-[9-(4-ethenylphenyl)carbazol-3-yl]-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine
CID 137428819
2-[2,5-bis[6-[9-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-9-yl]hexyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;N,N-bis(4-bromophenyl)bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine;2-[2,5-bis(hex-5-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;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
CID 159124269
4,10-bis(9-phenylcarbazol-3-yl)-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;4,10-dibromo-7-[4-(9-phenylcarbazol-3-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;N,N-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 159609708
N-[4-(9-phenylcarbazol-2-yl)phenyl]-N,4-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 89213030

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-bromophenyl)-4-(9-phenylcarbazol-3-yl)aniline;2-[2,5-bis(hex-5-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of N,N-bis(4-bromophenyl)-4-(9-phenylcarbazol-3-yl)aniline;2-[2,5-bis(hex-5-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 167642117) is N,N-bis(4-bromophenyl)-4-(9-phenylcarbazol-3-yl)aniline;2-[2,5-bis(hex-5-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for N,N-bis(4-bromophenyl)-4-(9-phenylcarbazol-3-yl)aniline;2-[2,5-bis(hex-5-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for N,N-bis(4-bromophenyl)-4-(9-phenylcarbazol-3-yl)aniline;2-[2,5-bis(hex-5-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Brc1ccc(N(c2ccc(Br)cc2)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)cc1.C=CCCCCc1cc(B2OC(C)(C)C(C)(C)O2)c(CCCCC=C)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N,N-bis(4-bromophenyl)-4-(9-phenylcarbazol-3-yl)aniline;2-[2,5-bis(hex-5-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is PHTGXDCMRLIQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24Br2N2.C30H48B2O4/c37-27-13-19-31(20-14-27)39(32-21-15-28(38)16-22-32)30-17-10-25(11-18-30)26-12-23-36-34(24-26)33-8-4-5-9-35(33)40(36)29-6-2-1-3-7-29;1-11-13-15-17-19-23-21-26(32-35-29(7,8)30(9,10)36-32)24(20-18-16-14-12-2)22-25(23)31-33-27(3,4)28(5,6)34-31/h1-24H;11-12,21-22H,1-2,13-20H2,3-10H3.
What are the key properties of N,N-bis(4-bromophenyl)-4-(9-phenylcarbazol-3-yl)aniline;2-[2,5-bis(hex-5-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
N,N-bis(4-bromophenyl)-4-(9-phenylcarbazol-3-yl)aniline;2-[2,5-bis(hex-5-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1138.74 g/mol, XLogP of 17.53, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-bromophenyl)-4-(9-phenylcarbazol-3-yl)aniline;2-[2,5-bis(hex-5-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 167642117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).