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

C35H32BN3O2 — CID 144830985

IUPACN-phenyl-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(c5ccccc5)c5cccnc5)cc4)c3c2)OC1(C)C
InChIInChI=1S/C35H32BN3O2/c1-34(2)35(3,4)41-36(40-34)25-16-21-31-30-14-8-9-15-32(30)39(33(31)23-25)28-19-17-27(18-20-28)38(26-11-6-5-7-12-26)29-13-10-22-37-24-29/h5-24H,1-4H3
InChIKeyOLTUVFOKOVVOHK-UHFFFAOYSA-N
MW537.47 g/mol
LogP7.95
Rot. Bonds5

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

N-phenyl-N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]pyridin-3-amine (PubChem CID 144830985) has the molecular formula C35H32BN3O2 and a molecular weight of 537.47 g/mol. Its IUPAC name is N-phenyl-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-phenyl-N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]pyridin-3-amine
PubChem CID144830985
Molecular FormulaC35H32BN3O2
Molecular Weight537.47 g/mol
Exact Mass537.26
IUPAC NameN-phenyl-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(c5ccccc5)c5cccnc5)cc4)c3c2)OC1(C)C
InChIInChI=1S/C35H32BN3O2/c1-34(2)35(3,4)41-36(40-34)25-16-21-31-30-14-8-9-15-32(30)39(33(31)23-25)28-19-17-27(18-20-28)38(26-11-6-5-7-12-26)29-13-10-22-37-24-29/h5-24H,1-4H3
InChIKeyOLTUVFOKOVVOHK-UHFFFAOYSA-N
XLogP7.95
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.47
LogP ≤ 57.95
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

9-(4'-Aminophenyl)-9H-pyrido(3,4-b)indole
CID 154224
9-[9-(beta-Carboline-9-yl)nonyl]-beta-carboline
CID 46223113
9-[5-(beta-Carboline-9-yl)pentyl]-beta-carboline
CID 46223112
2-Methyl-9-[9-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)nonyl]pyrido[3,4-b]indol-2-ium diiodide
CID 46223338
2-Methyl-9-[9-(2-methyl-beta-carboline-9-yl)nonyl]-beta-carboline-2-ium diiodide
CID 46223339
1-Pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole
CID 52948379
1-[4-(4-Cyclohexylpiperazin-1-yl)butyl]-3-phenylindole
CID 56642429
1-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 16217778
3,3'-(2-pyridinylmethylene)bis(1-methyl-1H-indole)
CID 2948951
1-{4-[4-(diphenylmethyl)piperazin-1-yl]butyl}-1H-indole
CID 4519407
2-Methyl-9-[5-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)pentyl]pyrido[3,4-b]indol-2-ium diiodide
CID 46223336
2-Methyl-9-[12-(2-methylpyrido[3,4-b]indol-2-ium-9-yl)dodecyl]pyrido[3,4-b]indol-2-ium diiodide
CID 46223340

Frequently Asked Questions

What is the IUPAC name of N-phenyl-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-phenyl-N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]pyridin-3-amine (CID 144830985) is N-phenyl-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-phenyl-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-phenyl-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(c5ccccc5)c5cccnc5)cc4)c3c2)OC1(C)C.
What is the InChIKey of N-phenyl-N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]pyridin-3-amine?
The InChIKey is OLTUVFOKOVVOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32BN3O2/c1-34(2)35(3,4)41-36(40-34)25-16-21-31-30-14-8-9-15-32(30)39(33(31)23-25)28-19-17-27(18-20-28)38(26-11-6-5-7-12-26)29-13-10-22-37-24-29/h5-24H,1-4H3.
What are the key properties of N-phenyl-N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]pyridin-3-amine?
N-phenyl-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 537.47 g/mol, XLogP of 7.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-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 144830985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).