N-naphthalen-1-yl-N-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthren-2-amine

C40H34BNO2 — CID 89182083

IUPACN-naphthalen-1-yl-N-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthren-2-amine
SMILESCC1(C)OB(c2ccc3c(ccc4cc(N(c5ccc6ccccc6c5)c5cccc6ccccc56)ccc43)c2)OC1(C)C
InChIInChI=1S/C40H34BNO2/c1-39(2)40(3,4)44-41(43-39)32-19-22-35-30(24-32)16-17-31-26-34(21-23-36(31)35)42(33-20-18-27-10-5-6-12-29(27)25-33)38-15-9-13-28-11-7-8-14-37(28)38/h5-26H,1-4H3
InChIKeyJWLUHLSBJQQBRL-UHFFFAOYSA-N
MW571.53 g/mol
LogP10.07
Rot. Bonds4

About N-naphthalen-1-yl-N-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthren-2-amine

N-naphthalen-1-yl-N-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthren-2-amine (PubChem CID 89182083) has the molecular formula C40H34BNO2 and a molecular weight of 571.53 g/mol. Its IUPAC name is N-naphthalen-1-yl-N-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthren-2-amine.

Molecular Properties

Compound NameN-naphthalen-1-yl-N-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthren-2-amine
PubChem CID89182083
Molecular FormulaC40H34BNO2
Molecular Weight571.53 g/mol
Exact Mass571.27
IUPAC NameN-naphthalen-1-yl-N-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthren-2-amine
SMILESCC1(C)OB(c2ccc3c(ccc4cc(N(c5ccc6ccccc6c5)c5cccc6ccccc56)ccc43)c2)OC1(C)C
InChIInChI=1S/C40H34BNO2/c1-39(2)40(3,4)44-41(43-39)32-19-22-35-30(24-32)16-17-31-26-34(21-23-36(31)35)42(33-20-18-27-10-5-6-12-29(27)25-33)38-15-9-13-28-11-7-8-14-37(28)38/h5-26H,1-4H3
InChIKeyJWLUHLSBJQQBRL-UHFFFAOYSA-N
XLogP10.07
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.53
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-naphthalen-1-yl-N-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthren-2-amine?
The IUPAC name of N-naphthalen-1-yl-N-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthren-2-amine (CID 89182083) is N-naphthalen-1-yl-N-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthren-2-amine.
What is the SMILES notation for N-naphthalen-1-yl-N-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthren-2-amine?
The canonical SMILES for N-naphthalen-1-yl-N-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthren-2-amine is CC1(C)OB(c2ccc3c(ccc4cc(N(c5ccc6ccccc6c5)c5cccc6ccccc56)ccc43)c2)OC1(C)C.
What is the InChIKey of N-naphthalen-1-yl-N-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthren-2-amine?
The InChIKey is JWLUHLSBJQQBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34BNO2/c1-39(2)40(3,4)44-41(43-39)32-19-22-35-30(24-32)16-17-31-26-34(21-23-36(31)35)42(33-20-18-27-10-5-6-12-29(27)25-33)38-15-9-13-28-11-7-8-14-37(28)38/h5-26H,1-4H3.
What are the key properties of N-naphthalen-1-yl-N-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthren-2-amine?
N-naphthalen-1-yl-N-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthren-2-amine has a molecular weight of 571.53 g/mol, XLogP of 10.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-N-naphthalen-2-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthren-2-amine is sourced from PubChem (CID 89182083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).