[3,8-bis(3-tert-butylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;[3,8-bis(3-methylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;(3,8-dinaphthalen-2-ylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane

C156H141B3 — CID 158491496

IUPAC[3,8-bis(3-tert-butylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;[3,8-bis(3-methylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;(3,8-dinaphthalen-2-ylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc(-c3ccc4ccccc4c3)c3ccc4ccc(-c5ccc6ccccc6c5)c5ccc2c3c45)c(C)c1.Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc(-c3cccc(C(C)(C)C)c3)c3ccc4ccc(-c5cccc(C(C)(C)C)c5)c5ccc2c3c45)c(C)c1.Cc1cccc(-c2ccc3ccc4c(-c5cccc(C)c5)cc(B(c5c(C)cc(C)cc5C)c5c(C)cc(C)cc5C)c5ccc2c3c54)c1
InChIInChI=1S/C54H43B.C54H55B.C48H43B/c1-32-25-34(3)53(35(4)26-32)55(54-36(5)27-33(2)28-37(54)6)50-31-49(44-18-16-39-12-8-10-14-42(39)30-44)47-22-20-40-19-21-45(46-23-24-48(50)52(47)51(40)46)43-17-15-38-11-7-9-13-41(38)29-43;1-32-25-34(3)51(35(4)26-32)55(52-36(5)27-33(2)28-37(52)6)48-31-47(40-16-14-18-42(30-40)54(10,11)12)45-22-20-38-19-21-43(44-23-24-46(48)50(45)49(38)44)39-15-13-17-41(29-39)53(7,8)9;1-28-11-9-13-37(25-28)39-17-15-36-16-18-41-43(38-14-10-12-29(2)26-38)27-44(42-20-19-40(39)45(36)46(41)42)49(47-32(5)21-30(3)22-33(47)6)48-34(7)23-31(4)24-35(48)8/h7-31H,1-6H3;13-31H,1-12H3;9-27H,1-8H3
InChIKeyHITCTQIYZBYFGH-UHFFFAOYSA-N
MW2048.28 g/mol
LogP36.37
Rot. Bonds15

About [3,8-bis(3-tert-butylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;[3,8-bis(3-methylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;(3,8-dinaphthalen-2-ylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane

[3,8-bis(3-tert-butylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;[3,8-bis(3-methylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;(3,8-dinaphthalen-2-ylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane (PubChem CID 158491496) has the molecular formula C156H141B3 and a molecular weight of 2048.28 g/mol. Its IUPAC name is [3,8-bis(3-tert-butylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;[3,8-bis(3-methylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;(3,8-dinaphthalen-2-ylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[3,8-bis(3-tert-butylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;[3,8-bis(3-methylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;(3,8-dinaphthalen-2-ylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
PubChem CID158491496
Molecular FormulaC156H141B3
Molecular Weight2048.28 g/mol
Exact Mass2047.13
IUPAC Name[3,8-bis(3-tert-butylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;[3,8-bis(3-methylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;(3,8-dinaphthalen-2-ylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc(-c3ccc4ccccc4c3)c3ccc4ccc(-c5ccc6ccccc6c5)c5ccc2c3c45)c(C)c1.Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc(-c3cccc(C(C)(C)C)c3)c3ccc4ccc(-c5cccc(C(C)(C)C)c5)c5ccc2c3c45)c(C)c1.Cc1cccc(-c2ccc3ccc4c(-c5cccc(C)c5)cc(B(c5c(C)cc(C)cc5C)c5c(C)cc(C)cc5C)c5ccc2c3c54)c1
InChIInChI=1S/C54H43B.C54H55B.C48H43B/c1-32-25-34(3)53(35(4)26-32)55(54-36(5)27-33(2)28-37(54)6)50-31-49(44-18-16-39-12-8-10-14-42(39)30-44)47-22-20-40-19-21-45(46-23-24-48(50)52(47)51(40)46)43-17-15-38-11-7-9-13-41(38)29-43;1-32-25-34(3)51(35(4)26-32)55(52-36(5)27-33(2)28-37(52)6)48-31-47(40-16-14-18-42(30-40)54(10,11)12)45-22-20-38-19-21-43(44-23-24-46(48)50(45)49(38)44)39-15-13-17-41(29-39)53(7,8)9;1-28-11-9-13-37(25-28)39-17-15-36-16-18-41-43(38-14-10-12-29(2)26-38)27-44(42-20-19-40(39)45(36)46(41)42)49(47-32(5)21-30(3)22-33(47)6)48-34(7)23-31(4)24-35(48)8/h7-31H,1-6H3;13-31H,1-12H3;9-27H,1-8H3
InChIKeyHITCTQIYZBYFGH-UHFFFAOYSA-N
XLogP36.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms159
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002048.28
LogP ≤ 536.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [3,8-bis(3-tert-butylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;[3,8-bis(3-methylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;(3,8-dinaphthalen-2-ylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane with MolForge

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Related Compounds

bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-tert-butylphenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-methylphenyl)pyren-1-yl]borane;(6,8-diphenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
CID 158931954
(7-tert-butyl-3-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
CID 59390352
ethane;(8-methyl-6-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
CID 143594205
1,3,6,8-tetrakis(3-methylphenyl)pyrene;1,3,6,8-tetranaphthalen-2-ylpyrene;1,3,6,8-tetraphenylpyrene
CID 161370892
4-naphthalen-2-yl-1,6-diphenylpyrene
CID 167335387
7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene
CID 59629654
1,6-bis(2,5-dimethyl-4-naphthalen-2-ylphenyl)pyrene
CID 132596245
6-[(2,4-dimethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-N-(4-methylphenyl)-N-naphthalen-2-ylpyren-1-amine
CID 140727741
bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-fluorophenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(4-methoxyphenyl)pyren-1-yl]borane;bis(2,4,6-trimethylphenyl)-[3,6,8-tris(2-methylphenyl)pyren-1-yl]borane
CID 160793654
ethane;9-[4-(3-methylphenyl)naphthalen-1-yl]-10-naphthalen-2-ylanthracene
CID 157325912
1-N,6-N-bis(4-tert-butylphenyl)-3,8-dinaphthalen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dinaphthalen-2-yl-1-N,1-N,6-N,6-N-tetrakis(3-phenylphenyl)pyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetrakis(3,5-dimethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine
CID 160638622
1-(3-methylphenyl)naphthalene;2-(3-methylphenyl)naphthalene;2-[3-[3-(3-methylphenyl)phenyl]phenyl]naphthalene
CID 158274717

Frequently Asked Questions

What is the IUPAC name of [3,8-bis(3-tert-butylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;[3,8-bis(3-methylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;(3,8-dinaphthalen-2-ylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [3,8-bis(3-tert-butylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;[3,8-bis(3-methylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;(3,8-dinaphthalen-2-ylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane (CID 158491496) is [3,8-bis(3-tert-butylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;[3,8-bis(3-methylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;(3,8-dinaphthalen-2-ylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [3,8-bis(3-tert-butylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;[3,8-bis(3-methylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;(3,8-dinaphthalen-2-ylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [3,8-bis(3-tert-butylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;[3,8-bis(3-methylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;(3,8-dinaphthalen-2-ylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc(-c3ccc4ccccc4c3)c3ccc4ccc(-c5ccc6ccccc6c5)c5ccc2c3c45)c(C)c1.Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc(-c3cccc(C(C)(C)C)c3)c3ccc4ccc(-c5cccc(C(C)(C)C)c5)c5ccc2c3c45)c(C)c1.Cc1cccc(-c2ccc3ccc4c(-c5cccc(C)c5)cc(B(c5c(C)cc(C)cc5C)c5c(C)cc(C)cc5C)c5ccc2c3c54)c1.
What is the InChIKey of [3,8-bis(3-tert-butylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;[3,8-bis(3-methylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;(3,8-dinaphthalen-2-ylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is HITCTQIYZBYFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H43B.C54H55B.C48H43B/c1-32-25-34(3)53(35(4)26-32)55(54-36(5)27-33(2)28-37(54)6)50-31-49(44-18-16-39-12-8-10-14-42(39)30-44)47-22-20-40-19-21-45(46-23-24-48(50)52(47)51(40)46)43-17-15-38-11-7-9-13-41(38)29-43;1-32-25-34(3)51(35(4)26-32)55(52-36(5)27-33(2)28-37(52)6)48-31-47(40-16-14-18-42(30-40)54(10,11)12)45-22-20-38-19-21-43(44-23-24-46(48)50(45)49(38)44)39-15-13-17-41(29-39)53(7,8)9;1-28-11-9-13-37(25-28)39-17-15-36-16-18-41-43(38-14-10-12-29(2)26-38)27-44(42-20-19-40(39)45(36)46(41)42)49(47-32(5)21-30(3)22-33(47)6)48-34(7)23-31(4)24-35(48)8/h7-31H,1-6H3;13-31H,1-12H3;9-27H,1-8H3.
What are the key properties of [3,8-bis(3-tert-butylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;[3,8-bis(3-methylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;(3,8-dinaphthalen-2-ylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane?
[3,8-bis(3-tert-butylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;[3,8-bis(3-methylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;(3,8-dinaphthalen-2-ylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 2048.28 g/mol, XLogP of 36.37, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3,8-bis(3-tert-butylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;[3,8-bis(3-methylphenyl)pyren-1-yl]-bis(2,4,6-trimethylphenyl)borane;(3,8-dinaphthalen-2-ylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 158491496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).