2-bromo-N-(2-bromo-4-phenylphenyl)-4-phenylaniline;16,24-diphenylpentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene;4,4,5,5-tetramethyl-2-[2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane

C85H75B2Br2NO4 — CID 160991656

IUPAC2-bromo-N-(2-bromo-4-phenylphenyl)-4-phenylaniline;16,24-diphenylpentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene;4,4,5,5-tetramethyl-2-[2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane
SMILESBrc1cc(-c2ccccc2)ccc1Nc1ccc(-c2ccccc2)cc1Br.CC1(C)OB(c2ccccc2-c2ccccc2B2OC(C)(C)C(C)(C)O2)OC1(C)C.c1ccc(-c2ccc3c(c2)-c2ccccc2-c2ccccc2-c2cc(-c4ccccc4)ccc2C3)cc1
InChIInChI=1S/C37H26.C24H32B2O4.C24H17Br2N/c1-3-11-26(12-4-1)28-19-21-30-23-31-22-20-29(27-13-5-2-6-14-27)25-37(31)35-18-10-8-16-33(35)32-15-7-9-17-34(32)36(30)24-28;1-21(2)22(3,4)28-25(27-21)19-15-11-9-13-17(19)18-14-10-12-16-20(18)26-29-23(5,6)24(7,8)30-26;25-21-15-19(17-7-3-1-4-8-17)11-13-23(21)27-24-14-12-20(16-22(24)26)18-9-5-2-6-10-18/h1-22,24-25H,23H2;9-16H,1-8H3;1-16,27H
InChIKeyTUSBEORPADFGKN-UHFFFAOYSA-N
MW1355.97 g/mol
LogP22.17
Rot. Bonds9

About 2-bromo-N-(2-bromo-4-phenylphenyl)-4-phenylaniline;16,24-diphenylpentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene;4,4,5,5-tetramethyl-2-[2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane

2-bromo-N-(2-bromo-4-phenylphenyl)-4-phenylaniline;16,24-diphenylpentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene;4,4,5,5-tetramethyl-2-[2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane (PubChem CID 160991656) has the molecular formula C85H75B2Br2NO4 and a molecular weight of 1355.97 g/mol. Its IUPAC name is 2-bromo-N-(2-bromo-4-phenylphenyl)-4-phenylaniline;16,24-diphenylpentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene;4,4,5,5-tetramethyl-2-[2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-bromo-N-(2-bromo-4-phenylphenyl)-4-phenylaniline;16,24-diphenylpentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene;4,4,5,5-tetramethyl-2-[2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane
PubChem CID160991656
Molecular FormulaC85H75B2Br2NO4
Molecular Weight1355.97 g/mol
Exact Mass1353.42
IUPAC Name2-bromo-N-(2-bromo-4-phenylphenyl)-4-phenylaniline;16,24-diphenylpentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene;4,4,5,5-tetramethyl-2-[2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane
SMILESBrc1cc(-c2ccccc2)ccc1Nc1ccc(-c2ccccc2)cc1Br.CC1(C)OB(c2ccccc2-c2ccccc2B2OC(C)(C)C(C)(C)O2)OC1(C)C.c1ccc(-c2ccc3c(c2)-c2ccccc2-c2ccccc2-c2cc(-c4ccccc4)ccc2C3)cc1
InChIInChI=1S/C37H26.C24H32B2O4.C24H17Br2N/c1-3-11-26(12-4-1)28-19-21-30-23-31-22-20-29(27-13-5-2-6-14-27)25-37(31)35-18-10-8-16-33(35)32-15-7-9-17-34(32)36(30)24-28;1-21(2)22(3,4)28-25(27-21)19-15-11-9-13-17(19)18-14-10-12-16-20(18)26-29-23(5,6)24(7,8)30-26;25-21-15-19(17-7-3-1-4-8-17)11-13-23(21)27-24-14-12-20(16-22(24)26)18-9-5-2-6-10-18/h1-22,24-25H,23H2;9-16H,1-8H3;1-16,27H
InChIKeyTUSBEORPADFGKN-UHFFFAOYSA-N
XLogP22.17
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001355.97
LogP ≤ 522.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-bromo-N-(2-bromo-4-phenylphenyl)-4-phenylaniline;16,24-diphenylpentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene;4,4,5,5-tetramethyl-2-[2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-bromo-4-phenylphenyl)-4-phenylaniline;16,24-diphenylpentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene;4,4,5,5-tetramethyl-2-[2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 2-bromo-N-(2-bromo-4-phenylphenyl)-4-phenylaniline;16,24-diphenylpentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene;4,4,5,5-tetramethyl-2-[2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane (CID 160991656) is 2-bromo-N-(2-bromo-4-phenylphenyl)-4-phenylaniline;16,24-diphenylpentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene;4,4,5,5-tetramethyl-2-[2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 2-bromo-N-(2-bromo-4-phenylphenyl)-4-phenylaniline;16,24-diphenylpentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene;4,4,5,5-tetramethyl-2-[2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 2-bromo-N-(2-bromo-4-phenylphenyl)-4-phenylaniline;16,24-diphenylpentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene;4,4,5,5-tetramethyl-2-[2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane is Brc1cc(-c2ccccc2)ccc1Nc1ccc(-c2ccccc2)cc1Br.CC1(C)OB(c2ccccc2-c2ccccc2B2OC(C)(C)C(C)(C)O2)OC1(C)C.c1ccc(-c2ccc3c(c2)-c2ccccc2-c2ccccc2-c2cc(-c4ccccc4)ccc2C3)cc1.
What is the InChIKey of 2-bromo-N-(2-bromo-4-phenylphenyl)-4-phenylaniline;16,24-diphenylpentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene;4,4,5,5-tetramethyl-2-[2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane?
The InChIKey is TUSBEORPADFGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26.C24H32B2O4.C24H17Br2N/c1-3-11-26(12-4-1)28-19-21-30-23-31-22-20-29(27-13-5-2-6-14-27)25-37(31)35-18-10-8-16-33(35)32-15-7-9-17-34(32)36(30)24-28;1-21(2)22(3,4)28-25(27-21)19-15-11-9-13-17(19)18-14-10-12-16-20(18)26-29-23(5,6)24(7,8)30-26;25-21-15-19(17-7-3-1-4-8-17)11-13-23(21)27-24-14-12-20(16-22(24)26)18-9-5-2-6-10-18/h1-22,24-25H,23H2;9-16H,1-8H3;1-16,27H.
What are the key properties of 2-bromo-N-(2-bromo-4-phenylphenyl)-4-phenylaniline;16,24-diphenylpentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene;4,4,5,5-tetramethyl-2-[2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane?
2-bromo-N-(2-bromo-4-phenylphenyl)-4-phenylaniline;16,24-diphenylpentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene;4,4,5,5-tetramethyl-2-[2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane has a molecular weight of 1355.97 g/mol, XLogP of 22.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-bromo-4-phenylphenyl)-4-phenylaniline;16,24-diphenylpentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene;4,4,5,5-tetramethyl-2-[2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 160991656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).