6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;pyren-1-ylboronic acid;1,2,3,4-tetraphenyl-6,11-di(pyren-1-yl)triphenylene

C132H81BBr2O2 — CID 158602938

IUPAC6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;pyren-1-ylboronic acid;1,2,3,4-tetraphenyl-6,11-di(pyren-1-yl)triphenylene
SMILESBrc1ccc2c3ccc(Br)cc3c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3c2c1.OB(O)c1ccc2ccc3cccc4ccc1c2c34.c1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c3c4cc(-c5ccc6ccc7cccc8ccc5c6c78)ccc4c4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C74H44.C42H26Br2.C16H11BO2/c1-5-15-45(16-6-1)69-70(46-17-7-2-8-18-46)72(48-21-11-4-12-22-48)74-64-44-56(58-38-32-54-30-28-50-24-14-26-52-34-42-62(58)68(54)66(50)52)36-40-60(64)59-39-35-55(43-63(59)73(74)71(69)47-19-9-3-10-20-47)57-37-31-53-29-27-49-23-13-25-51-33-41-61(57)67(53)65(49)51;43-31-21-23-33-34-24-22-32(44)26-36(34)42-40(30-19-11-4-12-20-30)38(28-15-7-2-8-16-28)37(27-13-5-1-6-14-27)39(41(42)35(33)25-31)29-17-9-3-10-18-29;18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-44H;1-26H;1-9,18-19H
InChIKeyHVWDCMOVYNTQCL-UHFFFAOYSA-N
MW1869.72 g/mol
LogP36.55
Rot. Bonds11

About 6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;pyren-1-ylboronic acid;1,2,3,4-tetraphenyl-6,11-di(pyren-1-yl)triphenylene

6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;pyren-1-ylboronic acid;1,2,3,4-tetraphenyl-6,11-di(pyren-1-yl)triphenylene (PubChem CID 158602938) has the molecular formula C132H81BBr2O2 and a molecular weight of 1869.72 g/mol. Its IUPAC name is 6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;pyren-1-ylboronic acid;1,2,3,4-tetraphenyl-6,11-di(pyren-1-yl)triphenylene.

Molecular Properties

Compound Name6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;pyren-1-ylboronic acid;1,2,3,4-tetraphenyl-6,11-di(pyren-1-yl)triphenylene
PubChem CID158602938
Molecular FormulaC132H81BBr2O2
Molecular Weight1869.72 g/mol
Exact Mass1866.47
IUPAC Name6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;pyren-1-ylboronic acid;1,2,3,4-tetraphenyl-6,11-di(pyren-1-yl)triphenylene
SMILESBrc1ccc2c3ccc(Br)cc3c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3c2c1.OB(O)c1ccc2ccc3cccc4ccc1c2c34.c1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c3c4cc(-c5ccc6ccc7cccc8ccc5c6c78)ccc4c4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C74H44.C42H26Br2.C16H11BO2/c1-5-15-45(16-6-1)69-70(46-17-7-2-8-18-46)72(48-21-11-4-12-22-48)74-64-44-56(58-38-32-54-30-28-50-24-14-26-52-34-42-62(58)68(54)66(50)52)36-40-60(64)59-39-35-55(43-63(59)73(74)71(69)47-19-9-3-10-20-47)57-37-31-53-29-27-49-23-13-25-51-33-41-61(57)67(53)65(49)51;43-31-21-23-33-34-24-22-32(44)26-36(34)42-40(30-19-11-4-12-20-30)38(28-15-7-2-8-16-28)37(27-13-5-1-6-14-27)39(41(42)35(33)25-31)29-17-9-3-10-18-29;18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-44H;1-26H;1-9,18-19H
InChIKeyHVWDCMOVYNTQCL-UHFFFAOYSA-N
XLogP36.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms137
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001869.72
LogP ≤ 536.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;pyren-1-ylboronic acid;1,2,3,4-tetraphenyl-6,11-di(pyren-1-yl)triphenylene with MolForge

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Related Compounds

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CID 118992312
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CID 161383522
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1-[2,4,6-triphenyl-3,5-di(pyren-1-yl)phenyl]pyrene
CID 20596756
1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 59775997
1-(6-pyren-1-ylphenanthren-3-yl)pyrene
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1-bromo-3-iodobenzene;1-(3-bromophenyl)-4-phenylnaphthalene;(4-naphthalen-2-ylnaphthalen-1-yl)boronic acid;1-naphthalen-2-yl-4-[3-(4-phenylnaphthalen-1-yl)phenyl]naphthalene;(4-phenylnaphthalen-1-yl)boronic acid
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1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
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Frequently Asked Questions

What is the IUPAC name of 6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;pyren-1-ylboronic acid;1,2,3,4-tetraphenyl-6,11-di(pyren-1-yl)triphenylene?
The IUPAC name of 6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;pyren-1-ylboronic acid;1,2,3,4-tetraphenyl-6,11-di(pyren-1-yl)triphenylene (CID 158602938) is 6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;pyren-1-ylboronic acid;1,2,3,4-tetraphenyl-6,11-di(pyren-1-yl)triphenylene.
What is the SMILES notation for 6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;pyren-1-ylboronic acid;1,2,3,4-tetraphenyl-6,11-di(pyren-1-yl)triphenylene?
The canonical SMILES for 6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;pyren-1-ylboronic acid;1,2,3,4-tetraphenyl-6,11-di(pyren-1-yl)triphenylene is Brc1ccc2c3ccc(Br)cc3c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3c2c1.OB(O)c1ccc2ccc3cccc4ccc1c2c34.c1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c3c4cc(-c5ccc6ccc7cccc8ccc5c6c78)ccc4c4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc4c3c2-c2ccccc2)cc1.
What is the InChIKey of 6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;pyren-1-ylboronic acid;1,2,3,4-tetraphenyl-6,11-di(pyren-1-yl)triphenylene?
The InChIKey is HVWDCMOVYNTQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H44.C42H26Br2.C16H11BO2/c1-5-15-45(16-6-1)69-70(46-17-7-2-8-18-46)72(48-21-11-4-12-22-48)74-64-44-56(58-38-32-54-30-28-50-24-14-26-52-34-42-62(58)68(54)66(50)52)36-40-60(64)59-39-35-55(43-63(59)73(74)71(69)47-19-9-3-10-20-47)57-37-31-53-29-27-49-23-13-25-51-33-41-61(57)67(53)65(49)51;43-31-21-23-33-34-24-22-32(44)26-36(34)42-40(30-19-11-4-12-20-30)38(28-15-7-2-8-16-28)37(27-13-5-1-6-14-27)39(41(42)35(33)25-31)29-17-9-3-10-18-29;18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-44H;1-26H;1-9,18-19H.
What are the key properties of 6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;pyren-1-ylboronic acid;1,2,3,4-tetraphenyl-6,11-di(pyren-1-yl)triphenylene?
6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;pyren-1-ylboronic acid;1,2,3,4-tetraphenyl-6,11-di(pyren-1-yl)triphenylene has a molecular weight of 1869.72 g/mol, XLogP of 36.55, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-dibromo-1,2,3,4-tetraphenyltriphenylene;pyren-1-ylboronic acid;1,2,3,4-tetraphenyl-6,11-di(pyren-1-yl)triphenylene is sourced from PubChem (CID 158602938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).