N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-amine

C39H40BNS — CID 140728593

IUPACN,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-amine
SMILESCC(C)c1cc(C(C)C)c(B2c3ccccc3Sc3cc(N(c4ccccc4)c4ccccc4)ccc32)c(C(C)C)c1
InChIInChI=1S/C39H40BNS/c1-26(2)29-23-33(27(3)4)39(34(24-29)28(5)6)40-35-19-13-14-20-37(35)42-38-25-32(21-22-36(38)40)41(30-15-9-7-10-16-30)31-17-11-8-12-18-31/h7-28H,1-6H3
InChIKeyNGOBZCOJXXALTA-UHFFFAOYSA-N
MW565.64 g/mol
LogP9.51
Rot. Bonds7

About N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-amine

N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-amine (PubChem CID 140728593) has the molecular formula C39H40BNS and a molecular weight of 565.64 g/mol. Its IUPAC name is N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-amine.

Molecular Properties

Compound NameN,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-amine
PubChem CID140728593
Molecular FormulaC39H40BNS
Molecular Weight565.64 g/mol
Exact Mass565.30
IUPAC NameN,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-amine
SMILESCC(C)c1cc(C(C)C)c(B2c3ccccc3Sc3cc(N(c4ccccc4)c4ccccc4)ccc32)c(C(C)C)c1
InChIInChI=1S/C39H40BNS/c1-26(2)29-23-33(27(3)4)39(34(24-29)28(5)6)40-35-19-13-14-20-37(35)42-38-25-32(21-22-36(38)40)41(30-15-9-7-10-16-30)31-17-11-8-12-18-31/h7-28H,1-6H3
InChIKeyNGOBZCOJXXALTA-UHFFFAOYSA-N
XLogP9.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-7-amine
CID 164807451
N,N-diphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12,16-dithia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-9-amine
CID 164807398
N,N,2,38-tetraphenyl-13-[2,4,6-tri(propan-2-yl)phenyl]-6-thia-2,24,38-triaza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5(14),7,9,11,15,18(23),19,21,25,27,29,32,34,36,39(43),40-octadecaen-21-amine
CID 159804260
N,N,16-triphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12-thia-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17(29),18,20,23,25,27-dodecaen-9-amine
CID 164807411
11-methyl-N,N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
CID 147380591
9-N,9-N,19-N,19-N,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-16-oxa-12-thia-22-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaene-9,19-diamine
CID 164807372
N,N-diphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16-dioxa-22-thia-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17(29),18,20,23,25,27-dodecaen-9-amine;N,N-diphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-trioxa-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-9-amine;N,N,22-triphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16-dithia-22-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaen-9-amine;N,N,22-triphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-16-thia-22-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6(11),7,9,13,17,19,21(29),23,25,27-dodecaen-9-amine
CID 165054874
3-N,7-N-bis(4-methylphenyl)-3-N,7-N,5-triphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine-3,7-diamine
CID 155609796
11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-N,N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;11-[3-(3-tert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-N,N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;11-[3-(3,5-ditert-butylphenyl)-5-(10-phenylanthracen-9-yl)phenyl]-N,N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
CID 160683619
40-[2,4,6-tri(propan-2-yl)phenyl]-47-thia-1,15,29-triaza-8,22,36,40-tetraborapentadecacyclo[34.14.6.02,7.08,52.09,14.015,53.016,21.022,54.023,28.029,55.030,35.037,50.039,48.041,46.051,56]hexapentaconta-2,4,6,9,11,13,16,18,20,23,25,27,30,32,34,37,39(48),41,43,45,49,51,53,55-tetracosaene
CID 163501895
N,N-bis(4-propan-2-ylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
CID 158320323
11-[3-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]-N,N-diphenyl-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;N,N-diphenyl-11-[3-(10-phenylanthracen-9-yl)-5-propan-2-ylphenyl]-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine;3-[5-(N-phenylanilino)-8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl]-5-(10-phenylanthracen-9-yl)benzonitrile
CID 159990040

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-amine?
The IUPAC name of N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-amine (CID 140728593) is N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-amine.
What is the SMILES notation for N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-amine?
The canonical SMILES for N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-amine is CC(C)c1cc(C(C)C)c(B2c3ccccc3Sc3cc(N(c4ccccc4)c4ccccc4)ccc32)c(C(C)C)c1.
What is the InChIKey of N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-amine?
The InChIKey is NGOBZCOJXXALTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40BNS/c1-26(2)29-23-33(27(3)4)39(34(24-29)28(5)6)40-35-19-13-14-20-37(35)42-38-25-32(21-22-36(38)40)41(30-15-9-7-10-16-30)31-17-11-8-12-18-31/h7-28H,1-6H3.
What are the key properties of N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-amine?
N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-amine has a molecular weight of 565.64 g/mol, XLogP of 9.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-amine is sourced from PubChem (CID 140728593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).