CID 174035302

C42H56BN4O27P3S4 — CID 174035302

IUPAC—

SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)NCCOCCOCCOCCOCCC(=O)NCC(C)(C)SSCOC4C[C@H]([B])O[C@@H]4COP(=O)(O)OP(=O)(O)OP(=O)(O)O)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O

InChIInChI=1S/C42H56BN4O27P3S4/c1-42(2,79-78-23-69-31-20-33(43)71-32(31)21-70-76(55,56)74-77(57,58)73-75(52,53)54)22-47-34(48)9-11-65-13-15-67-17-18-68-16-14-66-12-10-46-40(49)24-3-4-25(28(19-24)41(50)51)35-26-5-7-29(44)38(80(59,60)61)36(26)72-37-27(35)6-8-30(45)39(37)81(62,63)64/h3-8,19,31-33,44H,9-18,20-23,45H2,1-2H3,(H,46,49)(H,47,48)(H,50,51)(H,55,56)(H,57,58)(H2,52,53,54)(H,59,60,61)(H,62,63,64)/b44-29+/t31?,32-,33-/m1/s1

InChIKeyZWCXQYFPIJIPBT-BAAOBRHQSA-N

MW1280.91 g/mol

LogP2.89

Rot. Bonds34

About CID 174035302

CID 174035302 (PubChem CID 174035302) has the molecular formula C42H56BN4O27P3S4 and a molecular weight of 1280.91 g/mol.

Molecular Properties

Compound Name	CID 174035302
PubChem CID	174035302
Molecular Formula	C42H56BN4O27P3S4
Molecular Weight	1280.91 g/mol
Exact Mass	1280.13
IUPAC Name	—
SMILES	[H]/N=c1\ccc2c(-c3ccc(C(=O)NCCOCCOCCOCCOCCC(=O)NCC(C)(C)SSCOC4C[C@H]([B])O[C@@H]4COP(=O)(O)OP(=O)(O)OP(=O)(O)O)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChI	InChI=1S/C42H56BN4O27P3S4/c1-42(2,79-78-23-69-31-20-33(43)71-32(31)21-70-76(55,56)74-77(57,58)73-75(52,53)54)22-47-34(48)9-11-65-13-15-67-17-18-68-16-14-66-12-10-46-40(49)24-3-4-25(28(19-24)41(50)51)35-26-5-7-29(44)38(80(59,60)61)36(26)72-37-27(35)6-8-30(45)39(37)81(62,63)64/h3-8,19,31-33,44H,9-18,20-23,45H2,1-2H3,(H,46,49)(H,47,48)(H,50,51)(H,55,56)(H,57,58)(H2,52,53,54)(H,59,60,61)(H,62,63,64)/b44-29+/t31?,32-,33-/m1/s1
InChIKey	ZWCXQYFPIJIPBT-BAAOBRHQSA-N
XLogP	2.89
TPSA	482.45 Å²
H-Bond Donors	11
H-Bond Acceptors	24
Rotatable Bonds	34
Heavy Atoms	81
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1280.91
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 174035302?

The IUPAC name of CID 174035302 (CID 174035302) is not available.

What is the SMILES notation for CID 174035302?

The canonical SMILES for CID 174035302 is [H]/N=c1\ccc2c(-c3ccc(C(=O)NCCOCCOCCOCCOCCC(=O)NCC(C)(C)SSCOC4C[C@H]([B])O[C@@H]4COP(=O)(O)OP(=O)(O)OP(=O)(O)O)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.

What is the InChIKey of CID 174035302?

The InChIKey is ZWCXQYFPIJIPBT-BAAOBRHQSA-N. The full InChI is InChI=1S/C42H56BN4O27P3S4/c1-42(2,79-78-23-69-31-20-33(43)71-32(31)21-70-76(55,56)74-77(57,58)73-75(52,53)54)22-47-34(48)9-11-65-13-15-67-17-18-68-16-14-66-12-10-46-40(49)24-3-4-25(28(19-24)41(50)51)35-26-5-7-29(44)38(80(59,60)61)36(26)72-37-27(35)6-8-30(45)39(37)81(62,63)64/h3-8,19,31-33,44H,9-18,20-23,45H2,1-2H3,(H,46,49)(H,47,48)(H,50,51)(H,55,56)(H,57,58)(H2,52,53,54)(H,59,60,61)(H,62,63,64)/b44-29+/t31?,32-,33-/m1/s1.

What are the key properties of CID 174035302?

CID 174035302 has a molecular weight of 1280.91 g/mol, XLogP of 2.89, 34 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 174035302 is sourced from PubChem (CID 174035302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).