1-bromo-4-diphenylphosphorylbenzene;9-(4-diphenylphosphorylphenyl)-10-naphthalen-1-ylanthracene;4,4,5,5-tetramethyl-2-(10-naphthalen-1-ylanthracen-9-yl)-1,3,2-dioxaborolane

C90H70BBrO4P2 — CID 157066730

IUPAC1-bromo-4-diphenylphosphorylbenzene;9-(4-diphenylphosphorylphenyl)-10-naphthalen-1-ylanthracene;4,4,5,5-tetramethyl-2-(10-naphthalen-1-ylanthracen-9-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)OC1(C)C.O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)cc1.O=P(c1ccccc1)(c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C42H29OP.C30H27BO2.C18H14BrOP/c43-44(32-16-3-1-4-17-32,33-18-5-2-6-19-33)34-28-26-31(27-29-34)41-37-21-9-11-23-39(37)42(40-24-12-10-22-38(40)41)36-25-13-15-30-14-7-8-20-35(30)36;1-29(2)30(3,4)33-31(32-29)28-25-17-9-7-15-23(25)27(24-16-8-10-18-26(24)28)22-19-11-13-20-12-5-6-14-21(20)22;19-15-11-13-18(14-12-15)21(20,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-29H;5-19H,1-4H3;1-14H
InChIKeyABYPBRTZXCMOCK-UHFFFAOYSA-N
MW1368.21 g/mol
LogP21.32
Rot. Bonds10

About 1-bromo-4-diphenylphosphorylbenzene;9-(4-diphenylphosphorylphenyl)-10-naphthalen-1-ylanthracene;4,4,5,5-tetramethyl-2-(10-naphthalen-1-ylanthracen-9-yl)-1,3,2-dioxaborolane

1-bromo-4-diphenylphosphorylbenzene;9-(4-diphenylphosphorylphenyl)-10-naphthalen-1-ylanthracene;4,4,5,5-tetramethyl-2-(10-naphthalen-1-ylanthracen-9-yl)-1,3,2-dioxaborolane (PubChem CID 157066730) has the molecular formula C90H70BBrO4P2 and a molecular weight of 1368.21 g/mol. Its IUPAC name is 1-bromo-4-diphenylphosphorylbenzene;9-(4-diphenylphosphorylphenyl)-10-naphthalen-1-ylanthracene;4,4,5,5-tetramethyl-2-(10-naphthalen-1-ylanthracen-9-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name1-bromo-4-diphenylphosphorylbenzene;9-(4-diphenylphosphorylphenyl)-10-naphthalen-1-ylanthracene;4,4,5,5-tetramethyl-2-(10-naphthalen-1-ylanthracen-9-yl)-1,3,2-dioxaborolane
PubChem CID157066730
Molecular FormulaC90H70BBrO4P2
Molecular Weight1368.21 g/mol
Exact Mass1366.40
IUPAC Name1-bromo-4-diphenylphosphorylbenzene;9-(4-diphenylphosphorylphenyl)-10-naphthalen-1-ylanthracene;4,4,5,5-tetramethyl-2-(10-naphthalen-1-ylanthracen-9-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)OC1(C)C.O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)cc1.O=P(c1ccccc1)(c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C42H29OP.C30H27BO2.C18H14BrOP/c43-44(32-16-3-1-4-17-32,33-18-5-2-6-19-33)34-28-26-31(27-29-34)41-37-21-9-11-23-39(37)42(40-24-12-10-22-38(40)41)36-25-13-15-30-14-7-8-20-35(30)36;1-29(2)30(3,4)33-31(32-29)28-25-17-9-7-15-23(25)27(24-16-8-10-18-26(24)28)22-19-11-13-20-12-5-6-14-21(20)22;19-15-11-13-18(14-12-15)21(20,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-29H;5-19H,1-4H3;1-14H
InChIKeyABYPBRTZXCMOCK-UHFFFAOYSA-N
XLogP21.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001368.21
LogP ≤ 521.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-diphenylphosphorylbenzene;9-(4-diphenylphosphorylphenyl)-10-naphthalen-1-ylanthracene;4,4,5,5-tetramethyl-2-(10-naphthalen-1-ylanthracen-9-yl)-1,3,2-dioxaborolane?
The IUPAC name of 1-bromo-4-diphenylphosphorylbenzene;9-(4-diphenylphosphorylphenyl)-10-naphthalen-1-ylanthracene;4,4,5,5-tetramethyl-2-(10-naphthalen-1-ylanthracen-9-yl)-1,3,2-dioxaborolane (CID 157066730) is 1-bromo-4-diphenylphosphorylbenzene;9-(4-diphenylphosphorylphenyl)-10-naphthalen-1-ylanthracene;4,4,5,5-tetramethyl-2-(10-naphthalen-1-ylanthracen-9-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 1-bromo-4-diphenylphosphorylbenzene;9-(4-diphenylphosphorylphenyl)-10-naphthalen-1-ylanthracene;4,4,5,5-tetramethyl-2-(10-naphthalen-1-ylanthracen-9-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 1-bromo-4-diphenylphosphorylbenzene;9-(4-diphenylphosphorylphenyl)-10-naphthalen-1-ylanthracene;4,4,5,5-tetramethyl-2-(10-naphthalen-1-ylanthracen-9-yl)-1,3,2-dioxaborolane is CC1(C)OB(c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)OC1(C)C.O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)cc1.O=P(c1ccccc1)(c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-diphenylphosphorylbenzene;9-(4-diphenylphosphorylphenyl)-10-naphthalen-1-ylanthracene;4,4,5,5-tetramethyl-2-(10-naphthalen-1-ylanthracen-9-yl)-1,3,2-dioxaborolane?
The InChIKey is ABYPBRTZXCMOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29OP.C30H27BO2.C18H14BrOP/c43-44(32-16-3-1-4-17-32,33-18-5-2-6-19-33)34-28-26-31(27-29-34)41-37-21-9-11-23-39(37)42(40-24-12-10-22-38(40)41)36-25-13-15-30-14-7-8-20-35(30)36;1-29(2)30(3,4)33-31(32-29)28-25-17-9-7-15-23(25)27(24-16-8-10-18-26(24)28)22-19-11-13-20-12-5-6-14-21(20)22;19-15-11-13-18(14-12-15)21(20,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-29H;5-19H,1-4H3;1-14H.
What are the key properties of 1-bromo-4-diphenylphosphorylbenzene;9-(4-diphenylphosphorylphenyl)-10-naphthalen-1-ylanthracene;4,4,5,5-tetramethyl-2-(10-naphthalen-1-ylanthracen-9-yl)-1,3,2-dioxaborolane?
1-bromo-4-diphenylphosphorylbenzene;9-(4-diphenylphosphorylphenyl)-10-naphthalen-1-ylanthracene;4,4,5,5-tetramethyl-2-(10-naphthalen-1-ylanthracen-9-yl)-1,3,2-dioxaborolane has a molecular weight of 1368.21 g/mol, XLogP of 21.32, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-diphenylphosphorylbenzene;9-(4-diphenylphosphorylphenyl)-10-naphthalen-1-ylanthracene;4,4,5,5-tetramethyl-2-(10-naphthalen-1-ylanthracen-9-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 157066730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).