(7-tert-butyl-3-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane

C44H43B — CID 59390352

IUPAC(7-tert-butyl-3-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc(-c3ccccc3)c3ccc4cc(C(C)(C)C)cc5ccc2c3c54)c(C)c1
InChIInChI=1S/C44H43B/c1-26-19-28(3)42(29(4)20-26)45(43-30(5)21-27(2)22-31(43)6)39-25-38(32-13-11-10-12-14-32)36-17-15-33-23-35(44(7,8)9)24-34-16-18-37(39)41(36)40(33)34/h10-25H,1-9H3
InChIKeyCIBGFRVOGHFMQN-UHFFFAOYSA-N
MW582.64 g/mol
LogP9.92
Rot. Bonds4

About (7-tert-butyl-3-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane

(7-tert-butyl-3-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane (PubChem CID 59390352) has the molecular formula C44H43B and a molecular weight of 582.64 g/mol. Its IUPAC name is (7-tert-butyl-3-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name(7-tert-butyl-3-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
PubChem CID59390352
Molecular FormulaC44H43B
Molecular Weight582.64 g/mol
Exact Mass582.35
IUPAC Name(7-tert-butyl-3-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc(-c3ccccc3)c3ccc4cc(C(C)(C)C)cc5ccc2c3c54)c(C)c1
InChIInChI=1S/C44H43B/c1-26-19-28(3)42(29(4)20-26)45(43-30(5)21-27(2)22-31(43)6)39-25-38(32-13-11-10-12-14-32)36-17-15-33-23-35(44(7,8)9)24-34-16-18-37(39)41(36)40(33)34/h10-25H,1-9H3
InChIKeyCIBGFRVOGHFMQN-UHFFFAOYSA-N
XLogP9.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.64
LogP ≤ 59.92
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'}

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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
ethane;(8-methyl-6-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
CID 143594205
[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
7-tert-butyl-1-[3-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-3-phenylpyrene
CID 176846435
(7-tert-butyl-3-naphthalen-1-yl-9,10-dihydropyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
CID 173488965
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
7-tert-butyl-1-methyl-3-(6-phenanthren-2-ylnaphthalen-2-yl)pyrene
CID 59629648
12-bis(2,4,6-trimethylphenyl)boranyl-N,N-dimethyl-5,20-diphenylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2,4,6,8,10,12,15,17(22),18,20-undecaen-9-amine
CID 177471421
2-[4-(7-tert-butyl-3-phenylpyren-1-yl)phenyl]-9-quinolin-3-yl-1,10-phenanthroline
CID 134167824
2-[4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]pyridine
CID 58028936
2-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]pyridine
CID 58028994
2-[4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]phenyl]-1H-benzimidazole
CID 58028975

Frequently Asked Questions

What is the IUPAC name of (7-tert-butyl-3-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of (7-tert-butyl-3-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane (CID 59390352) is (7-tert-butyl-3-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for (7-tert-butyl-3-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for (7-tert-butyl-3-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc(-c3ccccc3)c3ccc4cc(C(C)(C)C)cc5ccc2c3c54)c(C)c1.
What is the InChIKey of (7-tert-butyl-3-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is CIBGFRVOGHFMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43B/c1-26-19-28(3)42(29(4)20-26)45(43-30(5)21-27(2)22-31(43)6)39-25-38(32-13-11-10-12-14-32)36-17-15-33-23-35(44(7,8)9)24-34-16-18-37(39)41(36)40(33)34/h10-25H,1-9H3.
What are the key properties of (7-tert-butyl-3-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane?
(7-tert-butyl-3-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 582.64 g/mol, XLogP of 9.92, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (7-tert-butyl-3-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 59390352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).