CID 71713668

C99H138N2O2Si2 — CID 71713668

IUPAC—
SMILESCC(C)c1ccc(-c2cc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)cc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2N2[Si]N(c3c(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cc3-c3c(C(C)C)cc(C(C)C)cc3C(C)C)[Si]2(O)O)c(C(C)C)c1
InChIInChI=1S/C99H138N2O2Si2/c1-52(2)69-35-36-77(78(37-69)58(13)14)89-48-75(93-79(59(15)16)38-70(53(3)4)39-80(93)60(17)18)49-90(95-83(63(23)24)42-72(55(7)8)43-84(95)64(25)26)98(89)100-104-101(105(100,102)103)99-91(96-85(65(27)28)44-73(56(9)10)45-86(96)66(29)30)50-76(94-81(61(19)20)40-71(54(5)6)41-82(94)62(21)22)51-92(99)97-87(67(31)32)46-74(57(11)12)47-88(97)68(33)34/h35-68,102-103H,1-34H3
InChIKeyVPKDZYUXSBZTNF-UHFFFAOYSA-N
MW1444.38 g/mol
LogP30.07
Rot. Bonds25

About CID 71713668

CID 71713668 (PubChem CID 71713668) has the molecular formula C99H138N2O2Si2 and a molecular weight of 1444.38 g/mol.

Molecular Properties

Compound NameCID 71713668
PubChem CID71713668
Molecular FormulaC99H138N2O2Si2
Molecular Weight1444.38 g/mol
Exact Mass1443.03
IUPAC Name—
SMILESCC(C)c1ccc(-c2cc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)cc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2N2[Si]N(c3c(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cc3-c3c(C(C)C)cc(C(C)C)cc3C(C)C)[Si]2(O)O)c(C(C)C)c1
InChIInChI=1S/C99H138N2O2Si2/c1-52(2)69-35-36-77(78(37-69)58(13)14)89-48-75(93-79(59(15)16)38-70(53(3)4)39-80(93)60(17)18)49-90(95-83(63(23)24)42-72(55(7)8)43-84(95)64(25)26)98(89)100-104-101(105(100,102)103)99-91(96-85(65(27)28)44-73(56(9)10)45-86(96)66(29)30)50-76(94-81(61(19)20)40-71(54(5)6)41-82(94)62(21)22)51-92(99)97-87(67(31)32)46-74(57(11)12)47-88(97)68(33)34/h35-68,102-103H,1-34H3
InChIKeyVPKDZYUXSBZTNF-UHFFFAOYSA-N
XLogP30.07
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001444.38
LogP ≤ 530.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 71713668?
The IUPAC name of CID 71713668 (CID 71713668) is not available.
What is the SMILES notation for CID 71713668?
The canonical SMILES for CID 71713668 is CC(C)c1ccc(-c2cc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)cc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2N2[Si]N(c3c(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cc3-c3c(C(C)C)cc(C(C)C)cc3C(C)C)[Si]2(O)O)c(C(C)C)c1.
What is the InChIKey of CID 71713668?
The InChIKey is VPKDZYUXSBZTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H138N2O2Si2/c1-52(2)69-35-36-77(78(37-69)58(13)14)89-48-75(93-79(59(15)16)38-70(53(3)4)39-80(93)60(17)18)49-90(95-83(63(23)24)42-72(55(7)8)43-84(95)64(25)26)98(89)100-104-101(105(100,102)103)99-91(96-85(65(27)28)44-73(56(9)10)45-86(96)66(29)30)50-76(94-81(61(19)20)40-71(54(5)6)41-82(94)62(21)22)51-92(99)97-87(67(31)32)46-74(57(11)12)47-88(97)68(33)34/h35-68,102-103H,1-34H3.
What are the key properties of CID 71713668?
CID 71713668 has a molecular weight of 1444.38 g/mol, XLogP of 30.07, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71713668 is sourced from PubChem (CID 71713668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).