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

C40H35BN2O2 — CID 163991812

IUPACN-phenyl-N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]naphthalen-1-amine
SMILESCC1(C)OB(c2ccc3c4ccccc4n(-c4ccc(N(c5ccccc5)c5cccc6ccccc56)cc4)c3c2)OC1(C)C
InChIInChI=1S/C40H35BN2O2/c1-39(2)40(3,4)45-41(44-39)29-21-26-35-34-18-10-11-19-37(34)43(38(35)27-29)32-24-22-31(23-25-32)42(30-15-6-5-7-16-30)36-20-12-14-28-13-8-9-17-33(28)36/h5-27H,1-4H3
InChIKeyUBHJEIQRILMHBH-UHFFFAOYSA-N
MW586.54 g/mol
LogP9.71
Rot. Bonds5

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

N-phenyl-N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]naphthalen-1-amine (PubChem CID 163991812) has the molecular formula C40H35BN2O2 and a molecular weight of 586.54 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]naphthalen-1-amine.

Molecular Properties

Compound NameN-phenyl-N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]naphthalen-1-amine
PubChem CID163991812
Molecular FormulaC40H35BN2O2
Molecular Weight586.54 g/mol
Exact Mass586.28
IUPAC NameN-phenyl-N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]naphthalen-1-amine
SMILESCC1(C)OB(c2ccc3c4ccccc4n(-c4ccc(N(c5ccccc5)c5cccc6ccccc56)cc4)c3c2)OC1(C)C
InChIInChI=1S/C40H35BN2O2/c1-39(2)40(3,4)45-41(44-39)29-21-26-35-34-18-10-11-19-37(34)43(38(35)27-29)32-24-22-31(23-25-32)42(30-15-6-5-7-16-30)36-20-12-14-28-13-8-9-17-33(28)36/h5-27H,1-4H3
InChIKeyUBHJEIQRILMHBH-UHFFFAOYSA-N
XLogP9.71
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.54
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-diphenyl-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]aniline
CID 144830993
N-[4-[4-(2-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 118152627
N-[4-[4-[3,6-bis(4-carbazol-9-ylphenyl)carbazol-9-yl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 118402405
N-phenyl-N-[4-[9-(4-triphenylen-2-ylphenyl)carbazol-3-yl]phenyl]naphthalen-1-amine
CID 89492126
N-phenyl-3-(9-phenylcarbazol-2-yl)-N-(4-phenylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 142710964
9-(4-carbazol-9-ylphenyl)-N-naphthalen-1-yl-N-(4-phenylphenyl)carbazol-3-amine
CID 158694626
10-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene
CID 140808006
N-(4-phenylphenyl)-N-[4-[2-[9-(4-phenylphenyl)carbazol-2-yl]phenyl]phenyl]naphthalen-1-amine
CID 126627984
N-benzylmethanimine;N-methylidene-N'-[(N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]anilino)methyl]methanimidamide
CID 144830941
4-N-chrysen-1-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine
CID 170410319
N-[4-(15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-yl)phenyl]-N-phenylnaphthalen-1-amine
CID 90128459
N-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 67472370

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]naphthalen-1-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]naphthalen-1-amine (CID 163991812) is N-phenyl-N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]naphthalen-1-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]naphthalen-1-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]naphthalen-1-amine is CC1(C)OB(c2ccc3c4ccccc4n(-c4ccc(N(c5ccccc5)c5cccc6ccccc56)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]naphthalen-1-amine?
The InChIKey is UBHJEIQRILMHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35BN2O2/c1-39(2)40(3,4)45-41(44-39)29-21-26-35-34-18-10-11-19-37(34)43(38(35)27-29)32-24-22-31(23-25-32)42(30-15-6-5-7-16-30)36-20-12-14-28-13-8-9-17-33(28)36/h5-27H,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]naphthalen-1-amine?
N-phenyl-N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]naphthalen-1-amine has a molecular weight of 586.54 g/mol, XLogP of 9.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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]naphthalen-1-amine is sourced from PubChem (CID 163991812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).