5-bromobenzo[c]acridine;5-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]benzo[c]acridine;2-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C104H76BBrN2O4P2 — CID 158787540

IUPAC5-bromobenzo[c]acridine;5-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]benzo[c]acridine;2-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESBrc1cc2cc3ccccc3nc2c2ccccc12.CC1(C)OB(c2c3ccccc3c(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)c3ccccc23)OC1(C)C.O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2c3ccccc3c(-c3cc4cc5ccccc5nc4c4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C49H32NOP.C38H34BO3P.C17H10BrN/c51-52(36-16-3-1-4-17-36,37-18-5-2-6-19-37)38-29-27-33(28-30-38)47-40-21-9-11-23-42(40)48(43-24-12-10-22-41(43)47)45-32-35-31-34-15-7-14-26-46(34)50-49(35)44-25-13-8-20-39(44)45;1-37(2)38(3,4)42-39(41-37)36-33-21-13-11-19-31(33)35(32-20-12-14-22-34(32)36)27-23-25-30(26-24-27)43(40,28-15-7-5-8-16-28)29-17-9-6-10-18-29;18-15-10-12-9-11-5-1-4-8-16(11)19-17(12)14-7-3-2-6-13(14)15/h1-32H;5-26H,1-4H3;1-10H
InChIKeyIRWJAPNMEJTWKA-UHFFFAOYSA-N
MW1570.43 g/mol
LogP24.72
Rot. Bonds10

About 5-bromobenzo[c]acridine;5-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]benzo[c]acridine;2-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

5-bromobenzo[c]acridine;5-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]benzo[c]acridine;2-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 158787540) has the molecular formula C104H76BBrN2O4P2 and a molecular weight of 1570.43 g/mol. Its IUPAC name is 5-bromobenzo[c]acridine;5-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]benzo[c]acridine;2-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name5-bromobenzo[c]acridine;5-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]benzo[c]acridine;2-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID158787540
Molecular FormulaC104H76BBrN2O4P2
Molecular Weight1570.43 g/mol
Exact Mass1568.46
IUPAC Name5-bromobenzo[c]acridine;5-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]benzo[c]acridine;2-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESBrc1cc2cc3ccccc3nc2c2ccccc12.CC1(C)OB(c2c3ccccc3c(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)c3ccccc23)OC1(C)C.O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2c3ccccc3c(-c3cc4cc5ccccc5nc4c4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C49H32NOP.C38H34BO3P.C17H10BrN/c51-52(36-16-3-1-4-17-36,37-18-5-2-6-19-37)38-29-27-33(28-30-38)47-40-21-9-11-23-42(40)48(43-24-12-10-22-41(43)47)45-32-35-31-34-15-7-14-26-46(34)50-49(35)44-25-13-8-20-39(44)45;1-37(2)38(3,4)42-39(41-37)36-33-21-13-11-19-31(33)35(32-20-12-14-22-34(32)36)27-23-25-30(26-24-27)43(40,28-15-7-5-8-16-28)29-17-9-6-10-18-29;18-15-10-12-9-11-5-1-4-8-16(11)19-17(12)14-7-3-2-6-13(14)15/h1-32H;5-26H,1-4H3;1-10H
InChIKeyIRWJAPNMEJTWKA-UHFFFAOYSA-N
XLogP24.72
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001570.43
LogP ≤ 524.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-Phenyl-3-[3-quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[k]phenanthridine
CID 123768360
7,14-Dimethyl-6,13-diphenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolino[4,3-j]phenanthridine
CID 140877006
12-Bromo-14-quinolin-2-ylphenanthro[9,10-b]quinoline
CID 141398114
2-Bromo-12-quinolin-2-ylbenzo[b]acridine
CID 141398116
6-[3-Diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-(2-methylphenyl)-9-(2-phenylphenyl)phenanthridine
CID 145073665
2-(3-Benzo[g]quinolin-2-yl-5-bromophenyl)benzo[g]quinoline
CID 148062779
2-[3-Benzo[g]quinolin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[g]quinoline
CID 152948980
2-Bromo-6-isocyanonaphthalene;22-[4-(6-isocyanonaphthalen-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 157091101
1-Bromo-3,5-diphenylbenzene;13-[3-(3,5-diphenylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 157097773
3-Bromonaphtho[1,2-h]quinoline;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-h]quinoline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157322602
1-Bromopyrene;10,10-dimethyl-12-(4-pyren-1-ylphenyl)-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 157466294
13-(3-Bromophenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;13-(3-diphenylphosphorylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 157469404

Frequently Asked Questions

What is the IUPAC name of 5-bromobenzo[c]acridine;5-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]benzo[c]acridine;2-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 5-bromobenzo[c]acridine;5-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]benzo[c]acridine;2-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 158787540) is 5-bromobenzo[c]acridine;5-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]benzo[c]acridine;2-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 5-bromobenzo[c]acridine;5-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]benzo[c]acridine;2-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 5-bromobenzo[c]acridine;5-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]benzo[c]acridine;2-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Brc1cc2cc3ccccc3nc2c2ccccc12.CC1(C)OB(c2c3ccccc3c(-c3ccc(P(=O)(c4ccccc4)c4ccccc4)cc3)c3ccccc23)OC1(C)C.O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2c3ccccc3c(-c3cc4cc5ccccc5nc4c4ccccc34)c3ccccc23)cc1.
What is the InChIKey of 5-bromobenzo[c]acridine;5-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]benzo[c]acridine;2-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is IRWJAPNMEJTWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32NOP.C38H34BO3P.C17H10BrN/c51-52(36-16-3-1-4-17-36,37-18-5-2-6-19-37)38-29-27-33(28-30-38)47-40-21-9-11-23-42(40)48(43-24-12-10-22-41(43)47)45-32-35-31-34-15-7-14-26-46(34)50-49(35)44-25-13-8-20-39(44)45;1-37(2)38(3,4)42-39(41-37)36-33-21-13-11-19-31(33)35(32-20-12-14-22-34(32)36)27-23-25-30(26-24-27)43(40,28-15-7-5-8-16-28)29-17-9-6-10-18-29;18-15-10-12-9-11-5-1-4-8-16(11)19-17(12)14-7-3-2-6-13(14)15/h1-32H;5-26H,1-4H3;1-10H.
What are the key properties of 5-bromobenzo[c]acridine;5-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]benzo[c]acridine;2-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
5-bromobenzo[c]acridine;5-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]benzo[c]acridine;2-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1570.43 g/mol, XLogP of 24.72, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromobenzo[c]acridine;5-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]benzo[c]acridine;2-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158787540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).