CID 156623010

C48H40BN5OSi — CID 156623010

IUPAC—
SMILESCC(C)(C)c1ccnc(N2B3c4ccccc4-c4ccccc4N3c3ccc(Oc4ccc5c(c4)-n4[c-][n+](-c6ccccc6)c6cccc(c64)[Si]5(C)C)cc32)c1
InChIInChI=1S/C48H40BN5OSi/c1-48(2,3)32-26-27-50-46(28-32)54-42-29-34(22-24-40(42)53-39-19-12-10-17-37(39)36-16-9-11-18-38(36)49(53)54)55-35-23-25-44-43(30-35)52-31-51(33-14-7-6-8-15-33)41-20-13-21-45(47(41)52)56(44,4)5/h6-30H,1-5H3
InChIKeyXDMUSRFYLQXANV-UHFFFAOYSA-N
MW741.78 g/mol
LogP8.99
Rot. Bonds4

About CID 156623010

CID 156623010 (PubChem CID 156623010) has the molecular formula C48H40BN5OSi and a molecular weight of 741.78 g/mol.

Molecular Properties

Compound NameCID 156623010
PubChem CID156623010
Molecular FormulaC48H40BN5OSi
Molecular Weight741.78 g/mol
Exact Mass741.31
IUPAC Name—
SMILESCC(C)(C)c1ccnc(N2B3c4ccccc4-c4ccccc4N3c3ccc(Oc4ccc5c(c4)-n4[c-][n+](-c6ccccc6)c6cccc(c64)[Si]5(C)C)cc32)c1
InChIInChI=1S/C48H40BN5OSi/c1-48(2,3)32-26-27-50-46(28-32)54-42-29-34(22-24-40(42)53-39-19-12-10-17-37(39)36-16-9-11-18-38(36)49(53)54)55-35-23-25-44-43(30-35)52-31-51(33-14-7-6-8-15-33)41-20-13-21-45(47(41)52)56(44,4)5/h6-30H,1-5H3
InChIKeyXDMUSRFYLQXANV-UHFFFAOYSA-N
XLogP8.99
TPSA37.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.78
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 156622945
CID 156622945
CID 156622939
CID 156622939
CID 156623203
CID 156623203
CID 164729023
CID 164729023
CID 164729192
CID 164729192
CID 156623106
CID 156623106
CID 157337480
CID 157337480
CID 169052782
CID 169052782
CID 164734228
CID 164734228
27-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-8H-carbazol-8-id-3-yl]-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene;platinum
CID 166589282
3-[[14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]oxy]aniline
CID 176783530
9-(4-tert-butyl-2-pyridinyl)-6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18,27-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene
CID 176844723

Frequently Asked Questions

What is the IUPAC name of CID 156623010?
The IUPAC name of CID 156623010 (CID 156623010) is not available.
What is the SMILES notation for CID 156623010?
The canonical SMILES for CID 156623010 is CC(C)(C)c1ccnc(N2B3c4ccccc4-c4ccccc4N3c3ccc(Oc4ccc5c(c4)-n4[c-][n+](-c6ccccc6)c6cccc(c64)[Si]5(C)C)cc32)c1.
What is the InChIKey of CID 156623010?
The InChIKey is XDMUSRFYLQXANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40BN5OSi/c1-48(2,3)32-26-27-50-46(28-32)54-42-29-34(22-24-40(42)53-39-19-12-10-17-37(39)36-16-9-11-18-38(36)49(53)54)55-35-23-25-44-43(30-35)52-31-51(33-14-7-6-8-15-33)41-20-13-21-45(47(41)52)56(44,4)5/h6-30H,1-5H3.
What are the key properties of CID 156623010?
CID 156623010 has a molecular weight of 741.78 g/mol, XLogP of 8.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156623010 is sourced from PubChem (CID 156623010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).