N,N-diphenyl-10,27-dithia-1-aza-20-boranonacyclo[17.13.1.120,28.02,7.08,33.09,17.011,16.021,26.032,34]tetratriaconta-2,4,6,8(33),9(17),11,13,15,18,21,23,25,28,30,32(34)-pentadecaen-30-amine

C42H25BN2S2 — CID 170519911

IUPACN,N-diphenyl-10,27-dithia-1-aza-20-boranonacyclo[17.13.1.120,28.02,7.08,33.09,17.011,16.021,26.032,34]tetratriaconta-2,4,6,8(33),9(17),11,13,15,18,21,23,25,28,30,32(34)-pentadecaen-30-amine
SMILESc1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5ccccc5c5c6sc7ccccc7c6cc(c52)B4c2ccccc2S3)cc1
InChIInChI=1S/C42H25BN2S2/c1-3-13-26(14-4-1)44(27-15-5-2-6-16-27)28-23-35-40-38(24-28)46-37-22-12-9-19-32(37)43(40)33-25-31-29-17-8-11-21-36(29)47-42(31)39-30-18-7-10-20-34(30)45(35)41(33)39/h1-25H
InChIKeySIOUJSGGKFUDBV-UHFFFAOYSA-N
MW632.62 g/mol
LogP9.92
Rot. Bonds3

About N,N-diphenyl-10,27-dithia-1-aza-20-boranonacyclo[17.13.1.120,28.02,7.08,33.09,17.011,16.021,26.032,34]tetratriaconta-2,4,6,8(33),9(17),11,13,15,18,21,23,25,28,30,32(34)-pentadecaen-30-amine

N,N-diphenyl-10,27-dithia-1-aza-20-boranonacyclo[17.13.1.120,28.02,7.08,33.09,17.011,16.021,26.032,34]tetratriaconta-2,4,6,8(33),9(17),11,13,15,18,21,23,25,28,30,32(34)-pentadecaen-30-amine (PubChem CID 170519911) has the molecular formula C42H25BN2S2 and a molecular weight of 632.62 g/mol. Its IUPAC name is N,N-diphenyl-10,27-dithia-1-aza-20-boranonacyclo[17.13.1.120,28.02,7.08,33.09,17.011,16.021,26.032,34]tetratriaconta-2,4,6,8(33),9(17),11,13,15,18,21,23,25,28,30,32(34)-pentadecaen-30-amine.

Molecular Properties

Compound NameN,N-diphenyl-10,27-dithia-1-aza-20-boranonacyclo[17.13.1.120,28.02,7.08,33.09,17.011,16.021,26.032,34]tetratriaconta-2,4,6,8(33),9(17),11,13,15,18,21,23,25,28,30,32(34)-pentadecaen-30-amine
PubChem CID170519911
Molecular FormulaC42H25BN2S2
Molecular Weight632.62 g/mol
Exact Mass632.16
IUPAC NameN,N-diphenyl-10,27-dithia-1-aza-20-boranonacyclo[17.13.1.120,28.02,7.08,33.09,17.011,16.021,26.032,34]tetratriaconta-2,4,6,8(33),9(17),11,13,15,18,21,23,25,28,30,32(34)-pentadecaen-30-amine
SMILESc1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5ccccc5c5c6sc7ccccc7c6cc(c52)B4c2ccccc2S3)cc1
InChIInChI=1S/C42H25BN2S2/c1-3-13-26(14-4-1)44(27-15-5-2-6-16-27)28-23-35-40-38(24-28)46-37-22-12-9-19-32(37)43(40)33-25-31-29-17-8-11-21-36(29)47-42(31)39-30-18-7-10-20-34(30)45(35)41(33)39/h1-25H
InChIKeySIOUJSGGKFUDBV-UHFFFAOYSA-N
XLogP9.92
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.62
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-diphenyl-10,27-dithia-1-aza-20-boranonacyclo[17.13.1.120,28.02,7.08,33.09,17.011,16.021,26.032,34]tetratriaconta-2,4,6,8(33),9(17),11,13,15,18,21,23,25,28,30,32(34)-pentadecaen-30-amine with MolForge

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Related Compounds

12-N,12-N,27-N,27-N-tetraphenyl-9,24,30-trithia-15-aza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25,27,29(41),31,33,35-octadecaene-12,27-diamine
CID 156686613
12-N,12-N,27-N,27-N,9,24-hexakis-phenyl-30-thia-9,15,24-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25(41),26,28,31,33,35-octadecaene-12,27-diamine
CID 156686637
N,N,11,35-tetraphenyl-11,20,26,35-tetraza-1-boratridecacyclo[23.19.1.12,13.126,33.04,12.05,10.014,19.021,45.027,32.034,42.036,41.020,47.044,46]heptatetraconta-2,4(12),5,7,9,13(47),14,16,18,21,23,25(45),27,29,31,33(46),34(42),36,38,40,43-henicosaen-23-amine
CID 170519919
14-N,14-N,36-N,36-N-tetraphenyl-11,39-dithia-1,5-diaza-18,32-diboratridecacyclo[25.17.1.15,19.16,10.132,40.02,26.04,24.012,17.031,45.033,38.018,48.023,47.044,46]octatetraconta-2(26),3,6(48),7,9,12(17),13,15,19(47),20,22,24,27,29,31(45),33(38),34,36,40,42,44(46)-henicosaene-14,36-diamine
CID 157456802
14-oxa-44-thia-1,7,27-triaza-20,34-diborapentadecacyclo[33.17.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.037,45.038,43.046,53.047,52.019,54]pentapentaconta-2(55),3,5,8,10,12,15,17,19(54),21,23,25,28,30,32,35,37(45),38,40,42,46(53),47,49,51-tetracosaene
CID 176762215
24-dibenzothiophen-4-yl-10,18-diphenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15(20),16,18,22,24-dodecaene
CID 174034849
23,37-di(carbazol-9-yl)-30-oxa-26,34-dithia-20,40-diaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene;30-oxa-26,34-dithia-20,40-diaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene;23-N,23-N,37-N,37-N-tetraphenyl-30-oxa-26,34-dithia-20,40-diaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene-23,37-diamine
CID 160703775
27-(8-oxa-14-thia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-yl)-9,18-dithia-27-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 171449876
26-methyl-N,N,9-triphenyl-23-thia-1,9-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaen-12-amine
CID 164770962
13-N,13-N,36-N,36-N-tetraphenyl-16,33-dithia-22,27-diaza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,36-diamine
CID 160798022
23-N,23-N,37-N,37-N-tetraphenyl-26,34-dioxa-30-thia-20,40-diaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene-23,37-diamine
CID 156621746
18-(2-dibenzothiophen-4-ylphenyl)-15-N,15-N,25-N-triphenyl-25-N,22,28-tris(2-phenylphenyl)-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164953793

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-10,27-dithia-1-aza-20-boranonacyclo[17.13.1.120,28.02,7.08,33.09,17.011,16.021,26.032,34]tetratriaconta-2,4,6,8(33),9(17),11,13,15,18,21,23,25,28,30,32(34)-pentadecaen-30-amine?
The IUPAC name of N,N-diphenyl-10,27-dithia-1-aza-20-boranonacyclo[17.13.1.120,28.02,7.08,33.09,17.011,16.021,26.032,34]tetratriaconta-2,4,6,8(33),9(17),11,13,15,18,21,23,25,28,30,32(34)-pentadecaen-30-amine (CID 170519911) is N,N-diphenyl-10,27-dithia-1-aza-20-boranonacyclo[17.13.1.120,28.02,7.08,33.09,17.011,16.021,26.032,34]tetratriaconta-2,4,6,8(33),9(17),11,13,15,18,21,23,25,28,30,32(34)-pentadecaen-30-amine.
What is the SMILES notation for N,N-diphenyl-10,27-dithia-1-aza-20-boranonacyclo[17.13.1.120,28.02,7.08,33.09,17.011,16.021,26.032,34]tetratriaconta-2,4,6,8(33),9(17),11,13,15,18,21,23,25,28,30,32(34)-pentadecaen-30-amine?
The canonical SMILES for N,N-diphenyl-10,27-dithia-1-aza-20-boranonacyclo[17.13.1.120,28.02,7.08,33.09,17.011,16.021,26.032,34]tetratriaconta-2,4,6,8(33),9(17),11,13,15,18,21,23,25,28,30,32(34)-pentadecaen-30-amine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5ccccc5c5c6sc7ccccc7c6cc(c52)B4c2ccccc2S3)cc1.
What is the InChIKey of N,N-diphenyl-10,27-dithia-1-aza-20-boranonacyclo[17.13.1.120,28.02,7.08,33.09,17.011,16.021,26.032,34]tetratriaconta-2,4,6,8(33),9(17),11,13,15,18,21,23,25,28,30,32(34)-pentadecaen-30-amine?
The InChIKey is SIOUJSGGKFUDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25BN2S2/c1-3-13-26(14-4-1)44(27-15-5-2-6-16-27)28-23-35-40-38(24-28)46-37-22-12-9-19-32(37)43(40)33-25-31-29-17-8-11-21-36(29)47-42(31)39-30-18-7-10-20-34(30)45(35)41(33)39/h1-25H.
What are the key properties of N,N-diphenyl-10,27-dithia-1-aza-20-boranonacyclo[17.13.1.120,28.02,7.08,33.09,17.011,16.021,26.032,34]tetratriaconta-2,4,6,8(33),9(17),11,13,15,18,21,23,25,28,30,32(34)-pentadecaen-30-amine?
N,N-diphenyl-10,27-dithia-1-aza-20-boranonacyclo[17.13.1.120,28.02,7.08,33.09,17.011,16.021,26.032,34]tetratriaconta-2,4,6,8(33),9(17),11,13,15,18,21,23,25,28,30,32(34)-pentadecaen-30-amine has a molecular weight of 632.62 g/mol, XLogP of 9.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-10,27-dithia-1-aza-20-boranonacyclo[17.13.1.120,28.02,7.08,33.09,17.011,16.021,26.032,34]tetratriaconta-2,4,6,8(33),9(17),11,13,15,18,21,23,25,28,30,32(34)-pentadecaen-30-amine is sourced from PubChem (CID 170519911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).