N,N,2-triphenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaen-18-amine

C48H30BN3S — CID 174114021

IUPACN,N,2-triphenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaen-18-amine
SMILESc1ccc(N2B3c4ccccc4-n4c5ccccc5c5c(N(c6ccccc6)c6ccccc6)cc(c3c54)-c3cc4sc5ccccc5c4cc32)cc1
InChIInChI=1S/C48H30BN3S/c1-4-16-31(17-5-1)50(32-18-6-2-7-19-32)43-29-38-36-30-45-37(34-22-11-15-27-44(34)53-45)28-42(36)52(33-20-8-3-9-21-33)49-39-24-12-14-26-41(39)51-40-25-13-10-23-35(40)46(43)48(51)47(38)49/h1-30H
InChIKeyVGFDPSSORKXESU-UHFFFAOYSA-N
MW691.67 g/mol
LogP11.86
Rot. Bonds4

About N,N,2-triphenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaen-18-amine

N,N,2-triphenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaen-18-amine (PubChem CID 174114021) has the molecular formula C48H30BN3S and a molecular weight of 691.67 g/mol. Its IUPAC name is N,N,2-triphenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaen-18-amine.

Molecular Properties

Compound NameN,N,2-triphenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaen-18-amine
PubChem CID174114021
Molecular FormulaC48H30BN3S
Molecular Weight691.67 g/mol
Exact Mass691.23
IUPAC NameN,N,2-triphenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaen-18-amine
SMILESc1ccc(N2B3c4ccccc4-n4c5ccccc5c5c(N(c6ccccc6)c6ccccc6)cc(c3c54)-c3cc4sc5ccccc5c4cc32)cc1
InChIInChI=1S/C48H30BN3S/c1-4-16-31(17-5-1)50(32-18-6-2-7-19-32)43-29-38-36-30-45-37(34-22-11-15-27-44(34)53-45)28-42(36)52(33-20-8-3-9-21-33)49-39-24-12-14-26-41(39)51-40-25-13-10-23-35(40)46(43)48(51)47(38)49/h1-30H
InChIKeyVGFDPSSORKXESU-UHFFFAOYSA-N
XLogP11.86
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.67
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N,2-triphenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaen-18-amine with MolForge

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Related Compounds

18-(9,9-dimethylacridin-10-yl)-2-phenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene
CID 174114044
18-dibenzothiophen-3-yl-2-phenyl-6-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,7,9,11,13,16,18,20,22,24,27,29,31,33-pentadecaene
CID 174114265
N,N,9-triphenyl-1,9-diaza-8-boraoctacyclo[14.13.2.02,7.08,31.010,15.019,30.020,29.022,27]hentriaconta-2,4,6,10,12,14,16,18,20,22,24,26,28,30-tetradecaen-18-amine
CID 174113307
2,18-diphenyl-5-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene
CID 174114540
19-tert-butyl-15-(4-tert-butylphenyl)-N,N-diphenyl-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6,8,10,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-26-amine
CID 174127222
18-(2-methylphenyl)-2-phenyl-13-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27,29,31,33-pentadecaene
CID 174114583
19,27-ditert-butyl-15-(4-tert-butylphenyl)-N,N-diphenyl-38-oxa-5-thia-15,23-diaza-16-boraundecacyclo[21.16.2.02,14.04,12.06,11.016,40.017,22.024,29.030,41.031,39.032,37]hentetraconta-1(40),2(14),3,6(11),7,9,12,17(22),18,20,24(29),25,27,30(41),31(39),32,34,36-octadecaen-9-amine
CID 174127107
13,13,30-trimethyl-2-(4-methylphenyl)-N,N-diphenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.06,14.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6(14),7,9,11,16,18,20,22,24,27(32),28,30,33-pentadecaen-18-amine
CID 174114592
46-(4-tert-butylphenyl)-11,25,36-trithia-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.037,42]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,37,39,41,43-henicosaene
CID 174123544
39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene
CID 140835072
N-dibenzothiophen-2-yl-N,5,6-triphenylindolo[2,3-b]indol-1-amine
CID 146367309
N-[2-(2-carbazol-9-ylphenyl)phenyl]-N-phenyldibenzothiophen-3-amine
CID 167086517

Frequently Asked Questions

What is the IUPAC name of N,N,2-triphenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaen-18-amine?
The IUPAC name of N,N,2-triphenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaen-18-amine (CID 174114021) is N,N,2-triphenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaen-18-amine.
What is the SMILES notation for N,N,2-triphenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaen-18-amine?
The canonical SMILES for N,N,2-triphenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaen-18-amine is c1ccc(N2B3c4ccccc4-n4c5ccccc5c5c(N(c6ccccc6)c6ccccc6)cc(c3c54)-c3cc4sc5ccccc5c4cc32)cc1.
What is the InChIKey of N,N,2-triphenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaen-18-amine?
The InChIKey is VGFDPSSORKXESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30BN3S/c1-4-16-31(17-5-1)50(32-18-6-2-7-19-32)43-29-38-36-30-45-37(34-22-11-15-27-44(34)53-45)28-42(36)52(33-20-8-3-9-21-33)49-39-24-12-14-26-41(39)51-40-25-13-10-23-35(40)46(43)48(51)47(38)49/h1-30H.
What are the key properties of N,N,2-triphenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaen-18-amine?
N,N,2-triphenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaen-18-amine has a molecular weight of 691.67 g/mol, XLogP of 11.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,2-triphenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaen-18-amine is sourced from PubChem (CID 174114021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).