(3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;(4-ethenylphenyl)boronic acid;[3-(4-ethenylphenyl)-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;molecular iodine

C90H92B3BrI2N4O2 — CID 158340405

IUPAC(3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;(4-ethenylphenyl)boronic acid;[3-(4-ethenylphenyl)-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;molecular iodine
SMILESC=Cc1ccc(-c2c(C)cc(C)c(B(c3c(C)cc(C)c(-c4cccnc4)c3C)c3c(C)cc(C)c(-c4cccnc4)c3C)c2C)cc1.C=Cc1ccc(B(O)O)cc1.Cc1cc(C)c(B(c2c(C)cc(C)c(-c3cccnc3)c2C)c2c(C)cc(C)c(-c3cccnc3)c2C)c(C)c1Br.II
InChIInChI=1S/C45H45BN2.C37H38BBrN2.C8H9BO2.I2/c1-11-36-16-18-37(19-17-36)40-27(2)22-30(5)43(33(40)8)46(44-31(6)23-28(3)41(34(44)9)38-14-12-20-47-25-38)45-32(7)24-29(4)42(35(45)10)39-15-13-21-48-26-39;1-21-16-23(3)34(27(7)32(21)30-12-10-14-40-19-30)38(36-25(5)18-26(6)37(39)29(36)9)35-24(4)17-22(2)33(28(35)8)31-13-11-15-41-20-31;1-2-7-3-5-8(6-4-7)9(10)11;1-2/h11-26H,1H2,2-10H3;10-20H,1-9H3;2-6,10-11H,1H2;
InChIKeyGRCALVGDWIETST-UHFFFAOYSA-N
MW1627.90 g/mol
LogP19.06
Rot. Bonds14

About (3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;(4-ethenylphenyl)boronic acid;[3-(4-ethenylphenyl)-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;molecular iodine

(3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;(4-ethenylphenyl)boronic acid;[3-(4-ethenylphenyl)-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;molecular iodine (PubChem CID 158340405) has the molecular formula C90H92B3BrI2N4O2 and a molecular weight of 1627.90 g/mol. Its IUPAC name is (3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;(4-ethenylphenyl)boronic acid;[3-(4-ethenylphenyl)-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;molecular iodine.

Molecular Properties

Compound Name(3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;(4-ethenylphenyl)boronic acid;[3-(4-ethenylphenyl)-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;molecular iodine
PubChem CID158340405
Molecular FormulaC90H92B3BrI2N4O2
Molecular Weight1627.90 g/mol
Exact Mass1626.48
IUPAC Name(3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;(4-ethenylphenyl)boronic acid;[3-(4-ethenylphenyl)-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;molecular iodine
SMILESC=Cc1ccc(-c2c(C)cc(C)c(B(c3c(C)cc(C)c(-c4cccnc4)c3C)c3c(C)cc(C)c(-c4cccnc4)c3C)c2C)cc1.C=Cc1ccc(B(O)O)cc1.Cc1cc(C)c(B(c2c(C)cc(C)c(-c3cccnc3)c2C)c2c(C)cc(C)c(-c3cccnc3)c2C)c(C)c1Br.II
InChIInChI=1S/C45H45BN2.C37H38BBrN2.C8H9BO2.I2/c1-11-36-16-18-37(19-17-36)40-27(2)22-30(5)43(33(40)8)46(44-31(6)23-28(3)41(34(44)9)38-14-12-20-47-25-38)45-32(7)24-29(4)42(35(45)10)39-15-13-21-48-26-39;1-21-16-23(3)34(27(7)32(21)30-12-10-14-40-19-30)38(36-25(5)18-26(6)37(39)29(36)9)35-24(4)17-22(2)33(28(35)8)31-13-11-15-41-20-31;1-2-7-3-5-8(6-4-7)9(10)11;1-2/h11-26H,1H2,2-10H3;10-20H,1-9H3;2-6,10-11H,1H2;
InChIKeyGRCALVGDWIETST-UHFFFAOYSA-N
XLogP19.06
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001627.90
LogP ≤ 519.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;(4-ethenylphenyl)boronic acid;[3-(4-ethenylphenyl)-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;molecular iodine with MolForge

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Related Compounds

1-Bromo-2-iodo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]pyridine;pyridin-4-ylboronic acid;[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]boronic acid
CID 157185677
(6-Methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene
CID 157242619
1-bromo-2-iodo-4-(trifluoromethyl)benzene;5-[2-bromo-5-(trifluoromethyl)phenyl]-1-methyl-3,6-dihydro-2H-pyridine;3-[2-bromo-5-(trifluoromethyl)phenyl]pyridine;pyridin-3-ylboronic acid
CID 162191813
4-(4,6,10,12,16,18,22,24,25,26,27,28-Dodecamethyl-11,17,23-tripyridin-4-yl-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl)pyridine
CID 12022672
2-[4-[2-[3,5-Bis[2-(2-bromo-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]-5-(3-fluorophenyl)-4-methylpyridine
CID 140838675
2-[4-[2-[3,5-Bis[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]-5-(4-fluorophenyl)-4-methylpyridine
CID 140838804
2-[4-[2-[3,5-Bis[4-fluoro-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]-5-fluorophenyl]-3-bromophenyl]-5-(4-fluorophenyl)-4-methylpyridine
CID 141674069
2-[4-[2-[3,5-Bis[2-(2-phenyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]-5-(4-fluorophenyl)-4-methylpyridine
CID 141674160
2-[4-Bromo-5-[2,5-dibromo-4-(2-bromo-4,5-dipyridin-2-ylphenyl)phenyl]-2-pyridin-2-ylphenyl]pyridine
CID 57552894
3-[3-[3-[3-[4-[4-[4-[3-[3,5-Bis(3-pyridin-3-ylphenyl)phenyl]phenyl]phenyl]-2,3,5,6-tetraphenylphenyl]phenyl]phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine
CID 57968027
3-[3-[3,5-Bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-5-bromopyridine
CID 57968029
(3-Bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane
CID 58273373

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;(4-ethenylphenyl)boronic acid;[3-(4-ethenylphenyl)-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;molecular iodine?
The IUPAC name of (3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;(4-ethenylphenyl)boronic acid;[3-(4-ethenylphenyl)-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;molecular iodine (CID 158340405) is (3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;(4-ethenylphenyl)boronic acid;[3-(4-ethenylphenyl)-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;molecular iodine.
What is the SMILES notation for (3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;(4-ethenylphenyl)boronic acid;[3-(4-ethenylphenyl)-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;molecular iodine?
The canonical SMILES for (3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;(4-ethenylphenyl)boronic acid;[3-(4-ethenylphenyl)-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;molecular iodine is C=Cc1ccc(-c2c(C)cc(C)c(B(c3c(C)cc(C)c(-c4cccnc4)c3C)c3c(C)cc(C)c(-c4cccnc4)c3C)c2C)cc1.C=Cc1ccc(B(O)O)cc1.Cc1cc(C)c(B(c2c(C)cc(C)c(-c3cccnc3)c2C)c2c(C)cc(C)c(-c3cccnc3)c2C)c(C)c1Br.II.
What is the InChIKey of (3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;(4-ethenylphenyl)boronic acid;[3-(4-ethenylphenyl)-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;molecular iodine?
The InChIKey is GRCALVGDWIETST-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45BN2.C37H38BBrN2.C8H9BO2.I2/c1-11-36-16-18-37(19-17-36)40-27(2)22-30(5)43(33(40)8)46(44-31(6)23-28(3)41(34(44)9)38-14-12-20-47-25-38)45-32(7)24-29(4)42(35(45)10)39-15-13-21-48-26-39;1-21-16-23(3)34(27(7)32(21)30-12-10-14-40-19-30)38(36-25(5)18-26(6)37(39)29(36)9)35-24(4)17-22(2)33(28(35)8)31-13-11-15-41-20-31;1-2-7-3-5-8(6-4-7)9(10)11;1-2/h11-26H,1H2,2-10H3;10-20H,1-9H3;2-6,10-11H,1H2;.
What are the key properties of (3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;(4-ethenylphenyl)boronic acid;[3-(4-ethenylphenyl)-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;molecular iodine?
(3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;(4-ethenylphenyl)boronic acid;[3-(4-ethenylphenyl)-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;molecular iodine has a molecular weight of 1627.90 g/mol, XLogP of 19.06, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;(4-ethenylphenyl)boronic acid;[3-(4-ethenylphenyl)-2,4,6-trimethylphenyl]-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;molecular iodine is sourced from PubChem (CID 158340405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).