N-cyclohexa-2,4-dien-1-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine

C30H30BNO2S — CID 174085540

IUPACN-cyclohexa-2,4-dien-1-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine
SMILESCC1(C)OB(c2ccc(N(c3ccc4sc5ccccc5c4c3)C3C=CC=CC3)cc2)OC1(C)C
InChIInChI=1S/C30H30BNO2S/c1-29(2)30(3,4)34-31(33-29)21-14-16-23(17-15-21)32(22-10-6-5-7-11-22)24-18-19-28-26(20-24)25-12-8-9-13-27(25)35-28/h5-10,12-20,22H,11H2,1-4H3
InChIKeyCSMRFDVPBDSWHG-UHFFFAOYSA-N
MW479.45 g/mol
LogP7.38
Rot. Bonds4

About N-cyclohexa-2,4-dien-1-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine

N-cyclohexa-2,4-dien-1-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine (PubChem CID 174085540) has the molecular formula C30H30BNO2S and a molecular weight of 479.45 g/mol. Its IUPAC name is N-cyclohexa-2,4-dien-1-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-cyclohexa-2,4-dien-1-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine
PubChem CID174085540
Molecular FormulaC30H30BNO2S
Molecular Weight479.45 g/mol
Exact Mass479.21
IUPAC NameN-cyclohexa-2,4-dien-1-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine
SMILESCC1(C)OB(c2ccc(N(c3ccc4sc5ccccc5c4c3)C3C=CC=CC3)cc2)OC1(C)C
InChIInChI=1S/C30H30BNO2S/c1-29(2)30(3,4)34-31(33-29)21-14-16-23(17-15-21)32(22-10-6-5-7-11-22)24-18-19-28-26(20-24)25-12-8-9-13-27(25)35-28/h5-10,12-20,22H,11H2,1-4H3
InChIKeyCSMRFDVPBDSWHG-UHFFFAOYSA-N
XLogP7.38
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 57.38
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

2-N-cyclohexa-2,4-dien-1-yl-7-N-naphtho[2,1-b][1]benzothiol-5-yl-2-N,7-N-diphenyldibenzothiophene-2,7-diamine
CID 154955338
N-phenyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine
CID 170899947
1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-diamine
CID 142710260
18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
CID 176586582
N-dibenzothiophen-2-yl-N-phenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzothiophen-2-amine
CID 153498024
[4-(N-dibenzothiophen-2-ylanilino)cyclohexa-1,5-dien-1-yl]boronic acid
CID 144888469
4,4,5,5-tetramethyl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)-1,3,2-dioxaborolane
CID 140867095
N-[3-[3-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]phenyl]phenyl]-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-3-amine
CID 177098538
2-N-cyclohexa-2,4-dien-1-yl-3-N-(14,14-dimethylspiro[1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,9'-fluorene]-4-yl)-2-N,3-N-diphenyldibenzothiophene-2,3-diamine
CID 155484390
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 152947779
N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine
CID 153498000
N,N-diphenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine;N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine;N-phenyl-N-(4-phenylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine
CID 158797496

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-2,4-dien-1-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine?
The IUPAC name of N-cyclohexa-2,4-dien-1-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine (CID 174085540) is N-cyclohexa-2,4-dien-1-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine.
What is the SMILES notation for N-cyclohexa-2,4-dien-1-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine?
The canonical SMILES for N-cyclohexa-2,4-dien-1-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine is CC1(C)OB(c2ccc(N(c3ccc4sc5ccccc5c4c3)C3C=CC=CC3)cc2)OC1(C)C.
What is the InChIKey of N-cyclohexa-2,4-dien-1-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine?
The InChIKey is CSMRFDVPBDSWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BNO2S/c1-29(2)30(3,4)34-31(33-29)21-14-16-23(17-15-21)32(22-10-6-5-7-11-22)24-18-19-28-26(20-24)25-12-8-9-13-27(25)35-28/h5-10,12-20,22H,11H2,1-4H3.
What are the key properties of N-cyclohexa-2,4-dien-1-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine?
N-cyclohexa-2,4-dien-1-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine has a molecular weight of 479.45 g/mol, XLogP of 7.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-2,4-dien-1-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine is sourced from PubChem (CID 174085540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).