CID 174017433

C54H58BN2Si — CID 174017433

IUPAC—
SMILESCc1cc(-c2cccc3c2Nc2ccccc2[Si]3(C)C)c2c(c1)N(c1cc3c(cc1C)C(C)(C)CCC3(C)C)c1cc3c(cc1[B]2)C(C)(C)c1ccccc1C3(C)C
InChIInChI=1S/C54H58BN2Si/c1-32-26-35(34-18-17-23-48-50(34)56-43-21-15-16-22-47(43)58(48,11)12)49-46(27-32)57(44-30-39-38(28-33(44)2)51(3,4)24-25-52(39,5)6)45-31-41-40(29-42(45)55-49)53(7,8)36-19-13-14-20-37(36)54(41,9)10/h13-23,26-31,56H,24-25H2,1-12H3
InChIKeyZVLGMGICWIELSA-UHFFFAOYSA-N
MW773.97 g/mol
LogP11.60
Rot. Bonds2

About CID 174017433

CID 174017433 (PubChem CID 174017433) has the molecular formula C54H58BN2Si and a molecular weight of 773.97 g/mol.

Molecular Properties

Compound NameCID 174017433
PubChem CID174017433
Molecular FormulaC54H58BN2Si
Molecular Weight773.97 g/mol
Exact Mass773.45
IUPAC Name—
SMILESCc1cc(-c2cccc3c2Nc2ccccc2[Si]3(C)C)c2c(c1)N(c1cc3c(cc1C)C(C)(C)CCC3(C)C)c1cc3c(cc1[B]2)C(C)(C)c1ccccc1C3(C)C
InChIInChI=1S/C54H58BN2Si/c1-32-26-35(34-18-17-23-48-50(34)56-43-21-15-16-22-47(43)58(48,11)12)49-46(27-32)57(44-30-39-38(28-33(44)2)51(3,4)24-25-52(39,5)6)45-31-41-40(29-42(45)55-49)53(7,8)36-19-13-14-20-37(36)54(41,9)10/h13-23,26-31,56H,24-25H2,1-12H3
InChIKeyZVLGMGICWIELSA-UHFFFAOYSA-N
XLogP11.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.97
LogP ≤ 511.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 174017437
CID 174017437
CID 174017358
CID 174017358
CID 174017395
CID 174017395
CID 174017613
CID 174017613
CID 174017766
CID 174017766
CID 174133420
CID 174133420
9,9,28,28,35,35-hexamethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2,24-diaza-9-sila-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene
CID 174132809
CID 174152065
CID 174152065
17,31,31-trimethyl-20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9,9-diphenyl-24-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaene
CID 174014634
17-(9,9-dimethylfluoren-2-yl)-5,5,7,7,14,21,21,24,24-nonamethyl-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene
CID 167393845
CID 174017078
CID 174017078
16-dibenzofuran-4-yl-5,5,12,12,19,26,26,33,33-nonamethyl-22-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17(37),18,20,23,25(34),27,29,31,35-pentadecaene
CID 167392727

Frequently Asked Questions

What is the IUPAC name of CID 174017433?
The IUPAC name of CID 174017433 (CID 174017433) is not available.
What is the SMILES notation for CID 174017433?
The canonical SMILES for CID 174017433 is Cc1cc(-c2cccc3c2Nc2ccccc2[Si]3(C)C)c2c(c1)N(c1cc3c(cc1C)C(C)(C)CCC3(C)C)c1cc3c(cc1[B]2)C(C)(C)c1ccccc1C3(C)C.
What is the InChIKey of CID 174017433?
The InChIKey is ZVLGMGICWIELSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58BN2Si/c1-32-26-35(34-18-17-23-48-50(34)56-43-21-15-16-22-47(43)58(48,11)12)49-46(27-32)57(44-30-39-38(28-33(44)2)51(3,4)24-25-52(39,5)6)45-31-41-40(29-42(45)55-49)53(7,8)36-19-13-14-20-37(36)54(41,9)10/h13-23,26-31,56H,24-25H2,1-12H3.
What are the key properties of CID 174017433?
CID 174017433 has a molecular weight of 773.97 g/mol, XLogP of 11.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017433 is sourced from PubChem (CID 174017433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).