CID 174194981

C36H34BF2N13O11P2S — CID 174194981

IUPAC—

SMILES[B][P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O[P@@](=O)(SCc2ccc(OC(=O)c3ccc(OCCN=[N+]=[N-])cc3)cc2)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1

InChIInChI=1S/C36H34BF2N13O11P2S/c37-64(54)57-11-22-29(25(39)35(60-22)52-17-48-27-31(41)44-15-46-33(27)52)63-65(55,58-12-23-28(62-64)24(38)34(61-23)51-16-47-26-30(40)43-14-45-32(26)51)66-13-18-1-5-21(6-2-18)59-36(53)19-3-7-20(8-4-19)56-10-9-49-50-42/h1-8,14-17,22-25,28-29,34-35H,9-13H2,(H2,40,43,45)(H2,41,44,46)/t22-,23-,24-,25-,28-,29-,34-,35-,64+,65+/m1/s1

InChIKeyOTRWQTZJKVOKHY-LIWNGCORSA-N

MW967.57 g/mol

LogP5.35

Rot. Bonds11

About CID 174194981

CID 174194981 (PubChem CID 174194981) has the molecular formula C36H34BF2N13O11P2S and a molecular weight of 967.57 g/mol.

Molecular Properties

Compound Name	CID 174194981
PubChem CID	174194981
Molecular Formula	C36H34BF2N13O11P2S
Molecular Weight	967.57 g/mol
Exact Mass	967.18
IUPAC Name	—
SMILES	[B][P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O[P@@](=O)(SCc2ccc(OC(=O)c3ccc(OCCN=[N+]=[N-])cc3)cc2)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChI	InChI=1S/C36H34BF2N13O11P2S/c37-64(54)57-11-22-29(25(39)35(60-22)52-17-48-27-31(41)44-15-46-33(27)52)63-65(55,58-12-23-28(62-64)24(38)34(61-23)51-16-47-26-30(40)43-14-45-32(26)51)66-13-18-1-5-21(6-2-18)59-36(53)19-3-7-20(8-4-19)56-10-9-49-50-42/h1-8,14-17,22-25,28-29,34-35H,9-13H2,(H2,40,43,45)(H2,41,44,46)/t22-,23-,24-,25-,28-,29-,34-,35-,64+,65+/m1/s1
InChIKey	OTRWQTZJKVOKHY-LIWNGCORSA-N
XLogP	5.35
TPSA	313.05 Å²
H-Bond Donors	2
H-Bond Acceptors	23
Rotatable Bonds	11
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.57
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 174194981?

The IUPAC name of CID 174194981 (CID 174194981) is not available.

What is the SMILES notation for CID 174194981?

The canonical SMILES for CID 174194981 is [B][P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O[P@@](=O)(SCc2ccc(OC(=O)c3ccc(OCCN=[N+]=[N-])cc3)cc2)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1.

What is the InChIKey of CID 174194981?

The InChIKey is OTRWQTZJKVOKHY-LIWNGCORSA-N. The full InChI is InChI=1S/C36H34BF2N13O11P2S/c37-64(54)57-11-22-29(25(39)35(60-22)52-17-48-27-31(41)44-15-46-33(27)52)63-65(55,58-12-23-28(62-64)24(38)34(61-23)51-16-47-26-30(40)43-14-45-32(26)51)66-13-18-1-5-21(6-2-18)59-36(53)19-3-7-20(8-4-19)56-10-9-49-50-42/h1-8,14-17,22-25,28-29,34-35H,9-13H2,(H2,40,43,45)(H2,41,44,46)/t22-,23-,24-,25-,28-,29-,34-,35-,64+,65+/m1/s1.

What are the key properties of CID 174194981?

CID 174194981 has a molecular weight of 967.57 g/mol, XLogP of 5.35, 11 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174194981 is sourced from PubChem (CID 174194981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).