CID 158466717

C105H166B2F3N25O24Si8 — CID 158466717

IUPAC—

SMILESC#CC1(F)[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.C#CC1(F)[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(NC)nc21.CNc1nc2c(ncn2[C@@H]2O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]3C2(C)C#C[Si](C)(C)C)c(=O)[nH]1.CNc1nc2c(ncn2[C@@H]2O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]3C2(F)C#C[Si](C)(C)C)c(=O)[nH]1.CNc1nc2c(ncn2[C@@H]2O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]3C2O)c(=O)[nH]1.[B][B]

InChIInChI=1S/C29H51N5O5Si3.C28H48FN5O5Si3.C23H41N5O6Si2.C13H14FN5O4.C12H12FN5O4.B2/c1-18(2)41(19(3)4)36-16-22-24(38-42(39-41,20(5)6)21(7)8)29(9,14-15-40(11,12)13)27(37-22)34-17-31-23-25(34)32-28(30-10)33-26(23)35;1-17(2)41(18(3)4)36-15-21-23(38-42(39-41,19(5)6)20(7)8)28(29,13-14-40(10,11)12)26(37-21)34-16-31-22-24(34)32-27(30-9)33-25(22)35;1-12(2)35(13(3)4)31-10-16-19(33-36(34-35,14(5)6)15(7)8)18(29)22(32-16)28-11-25-17-20(28)26-23(24-9)27-21(17)30;1-3-13(14)8(21)6(4-20)23-11(13)19-5-16-7-9(19)17-12(15-2)18-10(7)22;1-2-12(13)7(20)5(3-19)22-10(12)18-4-15-6-8(18)16-11(14)17-9(6)21;1-2/h17-22,24,27H,16H2,1-13H3,(H2,30,32,33,35);16-21,23,26H,15H2,1-12H3,(H2,30,32,33,35);11-16,18-19,22,29H,10H2,1-9H3,(H2,24,26,27,30);1,5-6,8,11,20-21H,4H2,2H3,(H2,15,17,18,22);1,4-5,7,10,19-20H,3H2,(H3,14,16,17,21);/t22-,24+,27-,29?;21-,23+,26-,28?;16-,18?,19+,22-;6-,8+,11-,13?;5-,7+,10-,12?;/m11111./s1

InChIKeyGNGXKJWMRLQENJ-YIWVHHGHSA-N

MW2465.94 g/mol

LogP11.17

Rot. Bonds23

About CID 158466717

CID 158466717 (PubChem CID 158466717) has the molecular formula C105H166B2F3N25O24Si8 and a molecular weight of 2465.94 g/mol.

Molecular Properties

Compound Name	CID 158466717
PubChem CID	158466717
Molecular Formula	C105H166B2F3N25O24Si8
Molecular Weight	2465.94 g/mol
Exact Mass	2464.08
IUPAC Name	—
SMILES	C#CC1(F)[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.C#CC1(F)[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(NC)nc21.CNc1nc2c(ncn2[C@@H]2O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]3C2(C)C#C[Si](C)(C)C)c(=O)[nH]1.CNc1nc2c(ncn2[C@@H]2O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]3C2(F)C#C[Si](C)(C)C)c(=O)[nH]1.CNc1nc2c(ncn2[C@@H]2O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]3C2O)c(=O)[nH]1.[B][B]
InChI	InChI=1S/C29H51N5O5Si3.C28H48FN5O5Si3.C23H41N5O6Si2.C13H14FN5O4.C12H12FN5O4.B2/c1-18(2)41(19(3)4)36-16-22-24(38-42(39-41,20(5)6)21(7)8)29(9,14-15-40(11,12)13)27(37-22)34-17-31-23-25(34)32-28(30-10)33-26(23)35;1-17(2)41(18(3)4)36-15-21-23(38-42(39-41,19(5)6)20(7)8)28(29,13-14-40(10,11)12)26(37-21)34-16-31-22-24(34)32-27(30-9)33-25(22)35;1-12(2)35(13(3)4)31-10-16-19(33-36(34-35,14(5)6)15(7)8)18(29)22(32-16)28-11-25-17-20(28)26-23(24-9)27-21(17)30;1-3-13(14)8(21)6(4-20)23-11(13)19-5-16-7-9(19)17-12(15-2)18-10(7)22;1-2-12(13)7(20)5(3-19)22-10(12)18-4-15-6-8(18)16-11(14)17-9(6)21;1-2/h17-22,24,27H,16H2,1-13H3,(H2,30,32,33,35);16-21,23,26H,15H2,1-12H3,(H2,30,32,33,35);11-16,18-19,22,29H,10H2,1-9H3,(H2,24,26,27,30);1,5-6,8,11,20-21H,4H2,2H3,(H2,15,17,18,22);1,4-5,7,10,19-20H,3H2,(H3,14,16,17,21);/t22-,24+,27-,29?;21-,23+,26-,28?;16-,18?,19+,22-;6-,8+,11-,13?;5-,7+,10-,12?;/m11111./s1
InChIKey	GNGXKJWMRLQENJ-YIWVHHGHSA-N
XLogP	11.17
TPSA	622.36 Å²
H-Bond Donors	15
H-Bond Acceptors	44
Rotatable Bonds	23
Heavy Atoms	167
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2465.94
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158466717?

The IUPAC name of CID 158466717 (CID 158466717) is not available.

What is the SMILES notation for CID 158466717?

The canonical SMILES for CID 158466717 is C#CC1(F)[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.C#CC1(F)[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(NC)nc21.CNc1nc2c(ncn2[C@@H]2O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]3C2(C)C#C[Si](C)(C)C)c(=O)[nH]1.CNc1nc2c(ncn2[C@@H]2O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]3C2(F)C#C[Si](C)(C)C)c(=O)[nH]1.CNc1nc2c(ncn2[C@@H]2O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]3C2O)c(=O)[nH]1.[B][B].

What is the InChIKey of CID 158466717?

The InChIKey is GNGXKJWMRLQENJ-YIWVHHGHSA-N. The full InChI is InChI=1S/C29H51N5O5Si3.C28H48FN5O5Si3.C23H41N5O6Si2.C13H14FN5O4.C12H12FN5O4.B2/c1-18(2)41(19(3)4)36-16-22-24(38-42(39-41,20(5)6)21(7)8)29(9,14-15-40(11,12)13)27(37-22)34-17-31-23-25(34)32-28(30-10)33-26(23)35;1-17(2)41(18(3)4)36-15-21-23(38-42(39-41,19(5)6)20(7)8)28(29,13-14-40(10,11)12)26(37-21)34-16-31-22-24(34)32-27(30-9)33-25(22)35;1-12(2)35(13(3)4)31-10-16-19(33-36(34-35,14(5)6)15(7)8)18(29)22(32-16)28-11-25-17-20(28)26-23(24-9)27-21(17)30;1-3-13(14)8(21)6(4-20)23-11(13)19-5-16-7-9(19)17-12(15-2)18-10(7)22;1-2-12(13)7(20)5(3-19)22-10(12)18-4-15-6-8(18)16-11(14)17-9(6)21;1-2/h17-22,24,27H,16H2,1-13H3,(H2,30,32,33,35);16-21,23,26H,15H2,1-12H3,(H2,30,32,33,35);11-16,18-19,22,29H,10H2,1-9H3,(H2,24,26,27,30);1,5-6,8,11,20-21H,4H2,2H3,(H2,15,17,18,22);1,4-5,7,10,19-20H,3H2,(H3,14,16,17,21);/t22-,24+,27-,29?;21-,23+,26-,28?;16-,18?,19+,22-;6-,8+,11-,13?;5-,7+,10-,12?;/m11111./s1.

What are the key properties of CID 158466717?

CID 158466717 has a molecular weight of 2465.94 g/mol, XLogP of 11.17, 23 rotatable bonds, 15 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158466717 is sourced from PubChem (CID 158466717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).