(7-tert-butyl-3-naphthalen-1-yl-9,10-dihydropyren-1-yl)-bis(2,4,6-trimethylphenyl)borane

C48H47B — CID 173488965

IUPAC(7-tert-butyl-3-naphthalen-1-yl-9,10-dihydropyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2cc(-c3cccc4ccccc34)c3ccc4cc(C(C)(C)C)cc5c4c3c2CC5)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C48H47B/c1-28-21-30(3)46(31(4)22-28)49(47-32(5)23-29(2)24-33(47)6)43-27-42(39-16-12-14-34-13-10-11-15-38(34)39)40-19-17-35-25-37(48(7,8)9)26-36-18-20-41(43)45(40)44(35)36/h10-17,19,21-27H,18,20H2,1-9H3
InChIKeyMYYKNWKRYPIKTD-UHFFFAOYSA-N
MW634.72 g/mol
LogP10.58
Rot. Bonds4

About (7-tert-butyl-3-naphthalen-1-yl-9,10-dihydropyren-1-yl)-bis(2,4,6-trimethylphenyl)borane

(7-tert-butyl-3-naphthalen-1-yl-9,10-dihydropyren-1-yl)-bis(2,4,6-trimethylphenyl)borane (PubChem CID 173488965) has the molecular formula C48H47B and a molecular weight of 634.72 g/mol. Its IUPAC name is (7-tert-butyl-3-naphthalen-1-yl-9,10-dihydropyren-1-yl)-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name(7-tert-butyl-3-naphthalen-1-yl-9,10-dihydropyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
PubChem CID173488965
Molecular FormulaC48H47B
Molecular Weight634.72 g/mol
Exact Mass634.38
IUPAC Name(7-tert-butyl-3-naphthalen-1-yl-9,10-dihydropyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2cc(-c3cccc4ccccc34)c3ccc4cc(C(C)(C)C)cc5c4c3c2CC5)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C48H47B/c1-28-21-30(3)46(31(4)22-28)49(47-32(5)23-29(2)24-33(47)6)43-27-42(39-16-12-14-34-13-10-11-15-38(34)39)40-19-17-35-25-37(48(7,8)9)26-36-18-20-41(43)45(40)44(35)36/h10-17,19,21-27H,18,20H2,1-9H3
InChIKeyMYYKNWKRYPIKTD-UHFFFAOYSA-N
XLogP10.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.72
LogP ≤ 510.58
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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Frequently Asked Questions

What is the IUPAC name of (7-tert-butyl-3-naphthalen-1-yl-9,10-dihydropyren-1-yl)-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of (7-tert-butyl-3-naphthalen-1-yl-9,10-dihydropyren-1-yl)-bis(2,4,6-trimethylphenyl)borane (CID 173488965) is (7-tert-butyl-3-naphthalen-1-yl-9,10-dihydropyren-1-yl)-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for (7-tert-butyl-3-naphthalen-1-yl-9,10-dihydropyren-1-yl)-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for (7-tert-butyl-3-naphthalen-1-yl-9,10-dihydropyren-1-yl)-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2cc(-c3cccc4ccccc34)c3ccc4cc(C(C)(C)C)cc5c4c3c2CC5)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of (7-tert-butyl-3-naphthalen-1-yl-9,10-dihydropyren-1-yl)-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is MYYKNWKRYPIKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47B/c1-28-21-30(3)46(31(4)22-28)49(47-32(5)23-29(2)24-33(47)6)43-27-42(39-16-12-14-34-13-10-11-15-38(34)39)40-19-17-35-25-37(48(7,8)9)26-36-18-20-41(43)45(40)44(35)36/h10-17,19,21-27H,18,20H2,1-9H3.
What are the key properties of (7-tert-butyl-3-naphthalen-1-yl-9,10-dihydropyren-1-yl)-bis(2,4,6-trimethylphenyl)borane?
(7-tert-butyl-3-naphthalen-1-yl-9,10-dihydropyren-1-yl)-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 634.72 g/mol, XLogP of 10.58, 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-naphthalen-1-yl-9,10-dihydropyren-1-yl)-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 173488965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).