N-naphthalen-1-yl-N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]pyridin-3-amine

C39H34BN3O2 — CID 144830907

IUPACN-naphthalen-1-yl-N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]pyridin-3-amine
SMILESCC1(C)OB(c2ccc3c4ccccc4n(-c4ccc(N(c5cccnc5)c5cccc6ccccc56)cc4)c3c2)OC1(C)C
InChIInChI=1S/C39H34BN3O2/c1-38(2)39(3,4)45-40(44-38)28-18-23-34-33-15-7-8-16-36(33)43(37(34)25-28)30-21-19-29(20-22-30)42(31-13-10-24-41-26-31)35-17-9-12-27-11-5-6-14-32(27)35/h5-26H,1-4H3
InChIKeyYQNBPOAEUQUVLJ-UHFFFAOYSA-N
MW587.53 g/mol
LogP9.10
Rot. Bonds5

About N-naphthalen-1-yl-N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]pyridin-3-amine

N-naphthalen-1-yl-N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]pyridin-3-amine (PubChem CID 144830907) has the molecular formula C39H34BN3O2 and a molecular weight of 587.53 g/mol. Its IUPAC name is N-naphthalen-1-yl-N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]pyridin-3-amine.

Molecular Properties

Compound NameN-naphthalen-1-yl-N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]pyridin-3-amine
PubChem CID144830907
Molecular FormulaC39H34BN3O2
Molecular Weight587.53 g/mol
Exact Mass587.27
IUPAC NameN-naphthalen-1-yl-N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]pyridin-3-amine
SMILESCC1(C)OB(c2ccc3c4ccccc4n(-c4ccc(N(c5cccnc5)c5cccc6ccccc56)cc4)c3c2)OC1(C)C
InChIInChI=1S/C39H34BN3O2/c1-38(2)39(3,4)45-40(44-38)28-18-23-34-33-15-7-8-16-36(33)43(37(34)25-28)30-21-19-29(20-22-30)42(31-13-10-24-41-26-31)35-17-9-12-27-11-5-6-14-32(27)35/h5-26H,1-4H3
InChIKeyYQNBPOAEUQUVLJ-UHFFFAOYSA-N
XLogP9.10
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.53
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Benzyl-1-phenyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
CID 71739930
1-[4-(4-Benzhydrylpiperazin-1-yl)butyl]-4-methylindole
CID 168277742
9-[6-(5-Carbazol-9-yl-2-pyridinyl)-3-pyridinyl]carbazole
CID 57548752
3,5-Bis(carbazol-9-yl)pyridine
CID 57615768
9,9'-(3,5-Pyridinediyldi-3,1-phenylene)bis(9H-carbazole)
CID 67574332
5-[3-(3-Carbazol-9-ylphenyl)phenyl]pyrido[3,2-b]indole
CID 122384231
N-(4-fluorophenyl)-N-[6-[[5-(4-fluoro-N-(9-phenylcarbazol-3-yl)anilino)-2-pyridinyl]-diphenylsilyl]-3-pyridinyl]-9-phenylcarbazol-3-amine
CID 57823502
N-(4-fluorophenyl)-N-[6-[[5-(4-fluoro-N-(9-phenylcarbazol-3-yl)anilino)-2-pyridinyl]-dimethylsilyl]-3-pyridinyl]-9-phenylcarbazol-3-amine
CID 57823532
9-(9,10-Dinaphthalen-1-ylanthracen-2-yl)-7-fluoropyrido[3,4-b]indole
CID 58351531
7-[10-(4-Fluoronaphthalen-1-yl)anthracen-9-yl]-5-phenylpyrido[3,2-b]indole
CID 88886589
5-(9,10-Dinaphthalen-1-ylanthracen-2-yl)-8-fluoro-9-phenylpyrido[3,4-b]indole
CID 88886662
6-[5-[4-[9,10-Bis(3-methylphenyl)-8-(trifluoromethyl)anthracen-2-yl]naphthalen-1-yl]pyridin-2-yl]-9-naphthalen-2-ylpyrido[3,4-b]indole
CID 88891265

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]pyridin-3-amine?
The IUPAC name of N-naphthalen-1-yl-N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]pyridin-3-amine (CID 144830907) is N-naphthalen-1-yl-N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]pyridin-3-amine.
What is the SMILES notation for N-naphthalen-1-yl-N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]pyridin-3-amine?
The canonical SMILES for N-naphthalen-1-yl-N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]pyridin-3-amine is CC1(C)OB(c2ccc3c4ccccc4n(-c4ccc(N(c5cccnc5)c5cccc6ccccc56)cc4)c3c2)OC1(C)C.
What is the InChIKey of N-naphthalen-1-yl-N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]pyridin-3-amine?
The InChIKey is YQNBPOAEUQUVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34BN3O2/c1-38(2)39(3,4)45-40(44-38)28-18-23-34-33-15-7-8-16-36(33)43(37(34)25-28)30-21-19-29(20-22-30)42(31-13-10-24-41-26-31)35-17-9-12-27-11-5-6-14-32(27)35/h5-26H,1-4H3.
What are the key properties of N-naphthalen-1-yl-N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]pyridin-3-amine?
N-naphthalen-1-yl-N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]pyridin-3-amine has a molecular weight of 587.53 g/mol, XLogP of 9.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]pyridin-3-amine is sourced from PubChem (CID 144830907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).