CID 170525354

C50H40B2Si2 — CID 170525354

IUPAC—
SMILESc1ccc2c(c1)B1c3c(cccc3[Si]23CCCCC3)-c2cc3ccc4c5c(cc6ccc1c2c6c35)-c1cccc2c1B4c1ccccc1[Si]21CCCCC1
InChIInChI=1S/C50H40B2Si2/c1-7-25-53(26-8-1)41-17-5-3-15-37(41)51-39-23-21-32-30-36-34-14-12-20-44-50(34)52(38-16-4-6-18-42(38)54(44)27-9-2-10-28-54)40-24-22-31-29-35(33-13-11-19-43(53)49(33)51)47(39)45(32)46(31)48(36)40/h3-6,11-24,29-30H,1-2,7-10,25-28H2
InChIKeyPVJUCEGRGOJUCP-UHFFFAOYSA-N
MW718.67 g/mol
LogP5.70
Rot. Bonds

About CID 170525354

CID 170525354 (PubChem CID 170525354) has the molecular formula C50H40B2Si2 and a molecular weight of 718.67 g/mol.

Molecular Properties

Compound NameCID 170525354
PubChem CID170525354
Molecular FormulaC50H40B2Si2
Molecular Weight718.67 g/mol
Exact Mass718.29
IUPAC Name—
SMILESc1ccc2c(c1)B1c3c(cccc3[Si]23CCCCC3)-c2cc3ccc4c5c(cc6ccc1c2c6c35)-c1cccc2c1B4c1ccccc1[Si]21CCCCC1
InChIInChI=1S/C50H40B2Si2/c1-7-25-53(26-8-1)41-17-5-3-15-37(41)51-39-23-21-32-30-36-34-14-12-20-44-50(34)52(38-16-4-6-18-42(38)54(44)27-9-2-10-28-54)40-24-22-31-29-35(33-13-11-19-43(53)49(33)51)47(39)45(32)46(31)48(36)40/h3-6,11-24,29-30H,1-2,7-10,25-28H2
InChIKeyPVJUCEGRGOJUCP-UHFFFAOYSA-N
XLogP5.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.67
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

10,29-dithia-17,36-diboradodecacyclo[21.17.1.14,40.15,9.124,28.02,21.03,18.011,16.030,35.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),5(44),6,8,11,13,15,19,22,24(43),25,27,30,32,34,37(41),38-icosaene;ethane;(3Z)-penta-1,3-diene
CID 163254601
12,29-ditert-butyl-12,29-diaza-5,36-diboradodecacyclo[21.17.1.14,40.15,13.124,28.02,21.03,18.06,11.030,35.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,24(43),25,27,30,32,34,37(41),38-icosaene
CID 170525454
13-thia-2-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.022,27.031,35.018,36]hexatriaconta-1(35),3(12),4,6,8,10,14,16,18(36),19,21(30),22,24,26,28,31,33-heptadecaene
CID 163649112
4,6-dimethyl-8-(2,4,6-trimethylphenyl)-8-borahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2,4,6,9(22),10,12(21),13,15(20),16,18-undecaene
CID 169288148
12,31-bis[bis(2,4,6-trimethylphenyl)methylidene]-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene
CID 170525829
3,4,5,6-tetradeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-8-borahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2,4,6,9(22),10,12(21),13,15(20),16,18-undecaene
CID 169288071
4,6-di(propan-2-yl)-8-[2,4,6-tri(propan-2-yl)phenyl]-8-borahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2(7),3,5,9(22),10,12(21),13,15(20),16,18-undecaene
CID 169288365
8,8,14,14-tetraphenyl-8,14-disila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 162507253
10,10-dimethyl-14,21-di(spiro[benzo[b][1]benzosilole-5,1'-silolane]-2-yl)-10-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
CID 91328172
11-(2,4,6-trimethylphenyl)-11-borapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6,8,10(21),12(20),13,15,17-decaene
CID 134849575
5-(6-benzo[b][1]benzoborol-5-yl-2-tert-butylpyren-1-yl)benzo[b][1]benzoborole
CID 170683879
13,14-dimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),9,11(16),13,15(19)-nonaene
CID 177091322

Frequently Asked Questions

What is the IUPAC name of CID 170525354?
The IUPAC name of CID 170525354 (CID 170525354) is not available.
What is the SMILES notation for CID 170525354?
The canonical SMILES for CID 170525354 is c1ccc2c(c1)B1c3c(cccc3[Si]23CCCCC3)-c2cc3ccc4c5c(cc6ccc1c2c6c35)-c1cccc2c1B4c1ccccc1[Si]21CCCCC1.
What is the InChIKey of CID 170525354?
The InChIKey is PVJUCEGRGOJUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40B2Si2/c1-7-25-53(26-8-1)41-17-5-3-15-37(41)51-39-23-21-32-30-36-34-14-12-20-44-50(34)52(38-16-4-6-18-42(38)54(44)27-9-2-10-28-54)40-24-22-31-29-35(33-13-11-19-43(53)49(33)51)47(39)45(32)46(31)48(36)40/h3-6,11-24,29-30H,1-2,7-10,25-28H2.
What are the key properties of CID 170525354?
CID 170525354 has a molecular weight of 718.67 g/mol, XLogP of 5.70, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170525354 is sourced from PubChem (CID 170525354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).