[2-(2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-19-yl)naphthalen-1-yl]-trimethylsilane

C37H29BN2Si — CID 171728722

IUPAC[2-(2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-19-yl)naphthalen-1-yl]-trimethylsilane
SMILESC[Si](C)(C)c1c(N2c3ccccc3B3c4c(cccc42)-c2cccc4c5ccccc5n3c24)ccc2ccccc12
InChIInChI=1S/C37H29BN2Si/c1-41(2,3)37-25-13-5-4-12-24(25)22-23-34(37)39-32-20-9-7-18-30(32)38-35-27(15-11-21-33(35)39)29-17-10-16-28-26-14-6-8-19-31(26)40(38)36(28)29/h4-23H,1-3H3
InChIKeyIGJNNNBGSMWNOZ-UHFFFAOYSA-N
MW540.55 g/mol
LogP7.91
Rot. Bonds2

About [2-(2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-19-yl)naphthalen-1-yl]-trimethylsilane

[2-(2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-19-yl)naphthalen-1-yl]-trimethylsilane (PubChem CID 171728722) has the molecular formula C37H29BN2Si and a molecular weight of 540.55 g/mol. Its IUPAC name is [2-(2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-19-yl)naphthalen-1-yl]-trimethylsilane.

Molecular Properties

Compound Name[2-(2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-19-yl)naphthalen-1-yl]-trimethylsilane
PubChem CID171728722
Molecular FormulaC37H29BN2Si
Molecular Weight540.55 g/mol
Exact Mass540.22
IUPAC Name[2-(2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-19-yl)naphthalen-1-yl]-trimethylsilane
SMILESC[Si](C)(C)c1c(N2c3ccccc3B3c4c(cccc42)-c2cccc4c5ccccc5n3c24)ccc2ccccc12
InChIInChI=1S/C37H29BN2Si/c1-41(2,3)37-25-13-5-4-12-24(25)22-23-34(37)39-32-20-9-7-18-30(32)38-35-27(15-11-21-33(35)39)29-17-10-16-28-26-14-6-8-19-31(26)40(38)36(28)29/h4-23H,1-3H3
InChIKeyIGJNNNBGSMWNOZ-UHFFFAOYSA-N
XLogP7.91
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.55
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2-(2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-19-yl)naphthalen-1-yl]-trimethylsilane with MolForge

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Related Compounds

11,31-diphenyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5,7,9,12,14,16(44),17,19,21(43),25,27,29,32,34,36(42),37,39-nonadecaene
CID 172508030
19-(2-phenyldibenzothiophen-1-yl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaene
CID 171729158
N-methyl-N-phenyl-19-(19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-yl)-1-aza-19-borapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13(18),14,16-nonaen-17-amine
CID 169287446
4,46-diphenyl-4,20,31,46-tetraza-15,44-diboratetradecacyclo[40.3.1.03,16.05,14.07,12.015,20.017,45.018,30.019,27.021,26.029,33.031,44.032,37.038,43]hexatetraconta-1,3(16),5,7,9,11,13,17(45),18,21,23,25,27,29,32(37),33,35,38(43),39,41-icosaene
CID 168775924
30,30-dimethyl-2,23-diaza-1-boradecacyclo[20.13.1.12,9.123,31.03,8.014,36.016,21.024,29.013,38.035,37]octatriaconta-3,5,7,9(38),10,12,14,16,18,20,22(36),24,26,28,31,33,35(37)-heptadecaene
CID 174126630
5,27-dioxa-22,44-diaza-1,23-diboratridecacyclo[26.16.1.16,10.111,15.133,37.02,26.04,24.016,21.032,45.038,43.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),11,13,15(47),16,18,20,25,28,30,32(45),33,35,37(46),38,40,42-henicosaene
CID 168775985
12-(3,5-ditert-butylphenyl)-15-oxa-12,36-diaza-1-boradecacyclo[22.12.1.125,29.02,11.03,8.013,37.014,22.016,21.030,35.036,38]octatriaconta-2(11),3,5,7,9,13,16,18,20,22,24(37),25,27,29(38),30,32,34-heptadecaene
CID 168775813
23-thia-3,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,10.04,9.021,33.022,30.024,29.034,38.014,40.019,39]tetraconta-1(38),4,6,8,10(40),11,13,15(39),16,18,21(33),22(30),24,26,28,31,34,36-octadecaene
CID 162775445
16-methyl-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3,5,7,9,11,13(29),16,18(28),19,21,23(27),24-tridecaene
CID 170689819
30-phenyl-19-(9-phenylcarbazol-2-yl)-2,19,30-triaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.023,31.024,29.013,34]tetratriaconta-3,5,7,9(34),10,12,14(33),15,17,20(32),21,23(31),24,26,28-pentadecaene
CID 162775419
19-(3,5-diphenylphenyl)-16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20,22,24-dodecaene
CID 171739835
9-naphthalen-1-yl-1-(9-naphthalen-1-ylcarbazol-1-yl)carbazole
CID 134507274

Frequently Asked Questions

What is the IUPAC name of [2-(2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-19-yl)naphthalen-1-yl]-trimethylsilane?
The IUPAC name of [2-(2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-19-yl)naphthalen-1-yl]-trimethylsilane (CID 171728722) is [2-(2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-19-yl)naphthalen-1-yl]-trimethylsilane.
What is the SMILES notation for [2-(2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-19-yl)naphthalen-1-yl]-trimethylsilane?
The canonical SMILES for [2-(2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-19-yl)naphthalen-1-yl]-trimethylsilane is C[Si](C)(C)c1c(N2c3ccccc3B3c4c(cccc42)-c2cccc4c5ccccc5n3c24)ccc2ccccc12.
What is the InChIKey of [2-(2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-19-yl)naphthalen-1-yl]-trimethylsilane?
The InChIKey is IGJNNNBGSMWNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29BN2Si/c1-41(2,3)37-25-13-5-4-12-24(25)22-23-34(37)39-32-20-9-7-18-30(32)38-35-27(15-11-21-33(35)39)29-17-10-16-28-26-14-6-8-19-31(26)40(38)36(28)29/h4-23H,1-3H3.
What are the key properties of [2-(2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-19-yl)naphthalen-1-yl]-trimethylsilane?
[2-(2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-19-yl)naphthalen-1-yl]-trimethylsilane has a molecular weight of 540.55 g/mol, XLogP of 7.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-19-yl)naphthalen-1-yl]-trimethylsilane is sourced from PubChem (CID 171728722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).