N-methyl-N-[3-(3-methyl-1,3,2-benzoxazaborol-2-yl)phenyl]-9-pyridin-2-ylcarbazol-2-amine

C31H25BN4O — CID 156625647

IUPACN-methyl-N-[3-(3-methyl-1,3,2-benzoxazaborol-2-yl)phenyl]-9-pyridin-2-ylcarbazol-2-amine
SMILESCN1B(c2cccc(N(C)c3ccc4c5ccccc5n(-c5ccccn5)c4c3)c2)Oc2ccccc21
InChIInChI=1S/C31H25BN4O/c1-34(23-11-9-10-22(20-23)32-35(2)28-14-5-6-15-30(28)37-32)24-17-18-26-25-12-3-4-13-27(25)36(29(26)21-24)31-16-7-8-19-33-31/h3-21H,1-2H3
InChIKeyKVJOZSNNCFBDTQ-UHFFFAOYSA-N
MW480.38 g/mol
LogP6.17
Rot. Bonds4

About N-methyl-N-[3-(3-methyl-1,3,2-benzoxazaborol-2-yl)phenyl]-9-pyridin-2-ylcarbazol-2-amine

N-methyl-N-[3-(3-methyl-1,3,2-benzoxazaborol-2-yl)phenyl]-9-pyridin-2-ylcarbazol-2-amine (PubChem CID 156625647) has the molecular formula C31H25BN4O and a molecular weight of 480.38 g/mol. Its IUPAC name is N-methyl-N-[3-(3-methyl-1,3,2-benzoxazaborol-2-yl)phenyl]-9-pyridin-2-ylcarbazol-2-amine.

Molecular Properties

Compound NameN-methyl-N-[3-(3-methyl-1,3,2-benzoxazaborol-2-yl)phenyl]-9-pyridin-2-ylcarbazol-2-amine
PubChem CID156625647
Molecular FormulaC31H25BN4O
Molecular Weight480.38 g/mol
Exact Mass480.21
IUPAC NameN-methyl-N-[3-(3-methyl-1,3,2-benzoxazaborol-2-yl)phenyl]-9-pyridin-2-ylcarbazol-2-amine
SMILESCN1B(c2cccc(N(C)c3ccc4c5ccccc5n(-c5ccccn5)c4c3)c2)Oc2ccccc21
InChIInChI=1S/C31H25BN4O/c1-34(23-11-9-10-22(20-23)32-35(2)28-14-5-6-15-30(28)37-32)24-17-18-26-25-12-3-4-13-27(25)36(29(26)21-24)31-16-7-8-19-33-31/h3-21H,1-2H3
InChIKeyKVJOZSNNCFBDTQ-UHFFFAOYSA-N
XLogP6.17
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.38
LogP ≤ 56.17
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

N-methyl-N-[3-(2-methyl-1H-triazol-3-yl)phenyl]-9-pyridin-2-ylcarbazol-2-amine
CID 162285637
2-[3-(1,3,2-benzoxathiaborol-2-yl)phenoxy]-9-pyridin-2-ylcarbazole
CID 156625673
9-pyridin-2-yl-N-(9-pyridin-2-ylcarbazol-2-yl)carbazol-2-amine
CID 137412781
3-(9-naphthalen-1-ylcarbazol-3-yl)-9-pyridin-2-ylcarbazole
CID 166905670
N-methyl-N-[3-[9-(5-methyl-2-pyridinyl)carbazol-2-yl]phenyl]pyridin-2-amine
CID 157242639
N-phenyl-N-(9-pyridin-2-ylcarbazol-2-yl)tetrazolo[1,5-f]phenanthridin-11-amine
CID 153411467
2,7-dimethyl-9-pyridin-2-ylcarbazole
CID 59557260
12-phenyl-22-pyridin-2-yl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
CID 122464990
10,14-dipyridin-2-yl-10,14-diazapentacyclo[11.9.0.03,11.04,9.015,20]docosa-1,3(11),4,6,8,12,15,17,19,21-decaene
CID 129254941
9-(4-methyl-2-pyridinyl)-N-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]-N-phenylcarbazol-2-amine
CID 140743280
9-pyridin-2-ylcarbazol-3-amine
CID 135208084
N-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]phenyl]-N-phenyl-9-pyridin-2-ylcarbazol-2-amine
CID 155651880

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-(3-methyl-1,3,2-benzoxazaborol-2-yl)phenyl]-9-pyridin-2-ylcarbazol-2-amine?
The IUPAC name of N-methyl-N-[3-(3-methyl-1,3,2-benzoxazaborol-2-yl)phenyl]-9-pyridin-2-ylcarbazol-2-amine (CID 156625647) is N-methyl-N-[3-(3-methyl-1,3,2-benzoxazaborol-2-yl)phenyl]-9-pyridin-2-ylcarbazol-2-amine.
What is the SMILES notation for N-methyl-N-[3-(3-methyl-1,3,2-benzoxazaborol-2-yl)phenyl]-9-pyridin-2-ylcarbazol-2-amine?
The canonical SMILES for N-methyl-N-[3-(3-methyl-1,3,2-benzoxazaborol-2-yl)phenyl]-9-pyridin-2-ylcarbazol-2-amine is CN1B(c2cccc(N(C)c3ccc4c5ccccc5n(-c5ccccn5)c4c3)c2)Oc2ccccc21.
What is the InChIKey of N-methyl-N-[3-(3-methyl-1,3,2-benzoxazaborol-2-yl)phenyl]-9-pyridin-2-ylcarbazol-2-amine?
The InChIKey is KVJOZSNNCFBDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BN4O/c1-34(23-11-9-10-22(20-23)32-35(2)28-14-5-6-15-30(28)37-32)24-17-18-26-25-12-3-4-13-27(25)36(29(26)21-24)31-16-7-8-19-33-31/h3-21H,1-2H3.
What are the key properties of N-methyl-N-[3-(3-methyl-1,3,2-benzoxazaborol-2-yl)phenyl]-9-pyridin-2-ylcarbazol-2-amine?
N-methyl-N-[3-(3-methyl-1,3,2-benzoxazaborol-2-yl)phenyl]-9-pyridin-2-ylcarbazol-2-amine has a molecular weight of 480.38 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-(3-methyl-1,3,2-benzoxazaborol-2-yl)phenyl]-9-pyridin-2-ylcarbazol-2-amine is sourced from PubChem (CID 156625647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).