CID 163898022

C89H128B2F6N13O16Si2 — CID 163898022

IUPAC—

SMILESC=CC(Cn1nc(Oc2cc(C(F)(F)F)ccn2)c2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc21)O[Si](C)(C)C(C)(C)C.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2CC(CCB1OC(C)(C)C(C)(C)O1)O[Si](C)(C)C(C)(C)C.CC1(C)O[B]OC1(C)C.CN(Cc1ccccc1)Cc1ccccc1

InChIInChI=1S/C37H56BF3N6O8Si.C31H43F3N6O6Si.C15H17N.C6H12BO2/c1-32(2,3)51-30(48)47(31(49)52-33(4,5)6)28-26-27(43-22-44-28)46(45-29(26)50-25-20-23(17-19-42-25)37(39,40)41)21-24(53-56(14,15)34(7,8)9)16-18-38-54-35(10,11)36(12,13)55-38;1-13-20(46-47(11,12)30(8,9)10)17-39-23-22(25(38-39)43-21-16-19(14-15-35-21)31(32,33)34)24(37-18-36-23)40(26(41)44-28(2,3)4)27(42)45-29(5,6)7;1-16(12-14-8-4-2-5-9-14)13-15-10-6-3-7-11-15;1-5(2)6(3,4)9-7-8-5/h17,19-20,22,24H,16,18,21H2,1-15H3;13-16,18,20H,1,17H2,2-12H3;2-11H,12-13H2,1H3;1-4H3

InChIKeyMNSGPEAKHLOQOO-UHFFFAOYSA-N

MW1827.86 g/mol

LogP22.31

Rot. Bonds22

About CID 163898022

CID 163898022 (PubChem CID 163898022) has the molecular formula C89H128B2F6N13O16Si2 and a molecular weight of 1827.86 g/mol.

Molecular Properties

Compound Name	CID 163898022
PubChem CID	163898022
Molecular Formula	C89H128B2F6N13O16Si2
Molecular Weight	1827.86 g/mol
Exact Mass	1826.92
IUPAC Name	—
SMILES	C=CC(Cn1nc(Oc2cc(C(F)(F)F)ccn2)c2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc21)O[Si](C)(C)C(C)(C)C.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2CC(CCB1OC(C)(C)C(C)(C)O1)O[Si](C)(C)C(C)(C)C.CC1(C)O[B]OC1(C)C.CN(Cc1ccccc1)Cc1ccccc1
InChI	InChI=1S/C37H56BF3N6O8Si.C31H43F3N6O6Si.C15H17N.C6H12BO2/c1-32(2,3)51-30(48)47(31(49)52-33(4,5)6)28-26-27(43-22-44-28)46(45-29(26)50-25-20-23(17-19-42-25)37(39,40)41)21-24(53-56(14,15)34(7,8)9)16-18-38-54-35(10,11)36(12,13)55-38;1-13-20(46-47(11,12)30(8,9)10)17-39-23-22(25(38-39)43-21-16-19(14-15-35-21)31(32,33)34)24(37-18-36-23)40(26(41)44-28(2,3)4)27(42)45-29(5,6)7;1-16(12-14-8-4-2-5-9-14)13-15-10-6-3-7-11-15;1-5(2)6(3,4)9-7-8-5/h17,19-20,22,24H,16,18,21H2,1-15H3;13-16,18,20H,1,17H2,2-12H3;2-11H,12-13H2,1H3;1-4H3
InChIKey	MNSGPEAKHLOQOO-UHFFFAOYSA-N
XLogP	22.31
TPSA	301.74 Å²
H-Bond Donors
H-Bond Acceptors	27
Rotatable Bonds	22
Heavy Atoms	128
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1827.86
LogP ≤ 5	22.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 163898022?

The IUPAC name of CID 163898022 (CID 163898022) is not available.

What is the SMILES notation for CID 163898022?

The canonical SMILES for CID 163898022 is C=CC(Cn1nc(Oc2cc(C(F)(F)F)ccn2)c2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc21)O[Si](C)(C)C(C)(C)C.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2CC(CCB1OC(C)(C)C(C)(C)O1)O[Si](C)(C)C(C)(C)C.CC1(C)O[B]OC1(C)C.CN(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of CID 163898022?

The InChIKey is MNSGPEAKHLOQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56BF3N6O8Si.C31H43F3N6O6Si.C15H17N.C6H12BO2/c1-32(2,3)51-30(48)47(31(49)52-33(4,5)6)28-26-27(43-22-44-28)46(45-29(26)50-25-20-23(17-19-42-25)37(39,40)41)21-24(53-56(14,15)34(7,8)9)16-18-38-54-35(10,11)36(12,13)55-38;1-13-20(46-47(11,12)30(8,9)10)17-39-23-22(25(38-39)43-21-16-19(14-15-35-21)31(32,33)34)24(37-18-36-23)40(26(41)44-28(2,3)4)27(42)45-29(5,6)7;1-16(12-14-8-4-2-5-9-14)13-15-10-6-3-7-11-15;1-5(2)6(3,4)9-7-8-5/h17,19-20,22,24H,16,18,21H2,1-15H3;13-16,18,20H,1,17H2,2-12H3;2-11H,12-13H2,1H3;1-4H3.

What are the key properties of CID 163898022?

CID 163898022 has a molecular weight of 1827.86 g/mol, XLogP of 22.31, 22 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163898022 is sourced from PubChem (CID 163898022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).