CID 174098980

C44H45B4F2N11O6 — CID 174098980

IUPAC—

SMILES[B]C1([B])CC(OCC#Cc2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC([B])([B])N1CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5C[C@H]6C[C@@H]5CO6)nc34)c(C(F)F)n2)CC1

InChIInChI=1S/C44H45B4F2N11O6/c1-56-37-25(4-2-6-32(37)61(42(56)65)33-11-12-35(62)54-41(33)64)5-3-15-66-29-17-43(45,46)60(44(47,48)18-29)20-24-7-9-26(10-8-24)59-22-31(36(55-59)38(49)50)52-40(63)30-19-51-58-14-13-34(53-39(30)58)57-21-28-16-27(57)23-67-28/h2,4,6,13-14,19,22,24,26-29,33,38H,7-12,15-18,20-21,23H2,1H3,(H,52,63)(H,54,62,64)/t24?,26?,27-,28-,33?/m1/s1

InChIKeyCFTFTEOKHBKEGN-WGEPLOCXSA-N

MW905.16 g/mol

LogP1.97

Rot. Bonds10

About CID 174098980

CID 174098980 (PubChem CID 174098980) has the molecular formula C44H45B4F2N11O6 and a molecular weight of 905.16 g/mol.

Molecular Properties

Compound Name	CID 174098980
PubChem CID	174098980
Molecular Formula	C44H45B4F2N11O6
Molecular Weight	905.16 g/mol
Exact Mass	905.39
IUPAC Name	—
SMILES	[B]C1([B])CC(OCC#Cc2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC([B])([B])N1CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5C[C@H]6C[C@@H]5CO6)nc34)c(C(F)F)n2)CC1
InChI	InChI=1S/C44H45B4F2N11O6/c1-56-37-25(4-2-6-32(37)61(42(56)65)33-11-12-35(62)54-41(33)64)5-3-15-66-29-17-43(45,46)60(44(47,48)18-29)20-24-7-9-26(10-8-24)59-22-31(36(55-59)38(49)50)52-40(63)30-19-51-58-14-13-34(53-39(30)58)57-21-28-16-27(57)23-67-28/h2,4,6,13-14,19,22,24,26-29,33,38H,7-12,15-18,20-21,23H2,1H3,(H,52,63)(H,54,62,64)/t24?,26?,27-,28-,33?/m1/s1
InChIKey	CFTFTEOKHBKEGN-WGEPLOCXSA-N
XLogP	1.97
TPSA	175.15 Å²
H-Bond Donors	2
H-Bond Acceptors	15
Rotatable Bonds	10
Heavy Atoms	67
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.16
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 174098980?

The IUPAC name of CID 174098980 (CID 174098980) is not available.

What is the SMILES notation for CID 174098980?

The canonical SMILES for CID 174098980 is [B]C1([B])CC(OCC#Cc2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC([B])([B])N1CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5C[C@H]6C[C@@H]5CO6)nc34)c(C(F)F)n2)CC1.

What is the InChIKey of CID 174098980?

The InChIKey is CFTFTEOKHBKEGN-WGEPLOCXSA-N. The full InChI is InChI=1S/C44H45B4F2N11O6/c1-56-37-25(4-2-6-32(37)61(42(56)65)33-11-12-35(62)54-41(33)64)5-3-15-66-29-17-43(45,46)60(44(47,48)18-29)20-24-7-9-26(10-8-24)59-22-31(36(55-59)38(49)50)52-40(63)30-19-51-58-14-13-34(53-39(30)58)57-21-28-16-27(57)23-67-28/h2,4,6,13-14,19,22,24,26-29,33,38H,7-12,15-18,20-21,23H2,1H3,(H,52,63)(H,54,62,64)/t24?,26?,27-,28-,33?/m1/s1.

What are the key properties of CID 174098980?

CID 174098980 has a molecular weight of 905.16 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174098980 is sourced from PubChem (CID 174098980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).