CID 140851123

C65H85BNO9 — CID 140851123

IUPAC—

SMILESCOCCOCCCC1(CCCOCCOC)c2cc(-c3ccc(CCCC(=O)O)cc3)ccc2-c2ccc(-c3ccc4c(c3)C(C)(CCCCNC(=O)CC(C)(C)C)c3cc([B]OC(C)(C)C(C)(C)O)ccc3-4)cc21

InChIInChI=1S/C65H85BNO9/c1-61(2,3)44-59(68)67-33-12-11-30-64(8)55-40-48(23-26-51(55)52-29-25-50(43-56(52)64)66-76-63(6,7)62(4,5)71)49-24-28-54-53-27-22-47(46-20-18-45(19-21-46)16-13-17-60(69)70)41-57(53)65(58(54)42-49,31-14-34-74-38-36-72-9)32-15-35-75-39-37-73-10/h18-29,40-43,71H,11-17,30-39,44H2,1-10H3,(H,67,68)(H,69,70)

InChIKeyJGSKTQQEZFBJJW-UHFFFAOYSA-N

MW1035.20 g/mol

LogP12.40

Rot. Bonds30

About CID 140851123

CID 140851123 (PubChem CID 140851123) has the molecular formula C65H85BNO9 and a molecular weight of 1035.20 g/mol.

Molecular Properties

Compound Name	CID 140851123
PubChem CID	140851123
Molecular Formula	C65H85BNO9
Molecular Weight	1035.20 g/mol
Exact Mass	1034.63
IUPAC Name	—
SMILES	COCCOCCCC1(CCCOCCOC)c2cc(-c3ccc(CCCC(=O)O)cc3)ccc2-c2ccc(-c3ccc4c(c3)C(C)(CCCCNC(=O)CC(C)(C)C)c3cc([B]OC(C)(C)C(C)(C)O)ccc3-4)cc21
InChI	InChI=1S/C65H85BNO9/c1-61(2,3)44-59(68)67-33-12-11-30-64(8)55-40-48(23-26-51(55)52-29-25-50(43-56(52)64)66-76-63(6,7)62(4,5)71)49-24-28-54-53-27-22-47(46-20-18-45(19-21-46)16-13-17-60(69)70)41-57(53)65(58(54)42-49,31-14-34-74-38-36-72-9)32-15-35-75-39-37-73-10/h18-29,40-43,71H,11-17,30-39,44H2,1-10H3,(H,67,68)(H,69,70)
InChIKey	JGSKTQQEZFBJJW-UHFFFAOYSA-N
XLogP	12.40
TPSA	132.78 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	30
Heavy Atoms	76
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.20
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 140851123?

The IUPAC name of CID 140851123 (CID 140851123) is not available.

What is the SMILES notation for CID 140851123?

The canonical SMILES for CID 140851123 is COCCOCCCC1(CCCOCCOC)c2cc(-c3ccc(CCCC(=O)O)cc3)ccc2-c2ccc(-c3ccc4c(c3)C(C)(CCCCNC(=O)CC(C)(C)C)c3cc([B]OC(C)(C)C(C)(C)O)ccc3-4)cc21.

What is the InChIKey of CID 140851123?

The InChIKey is JGSKTQQEZFBJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H85BNO9/c1-61(2,3)44-59(68)67-33-12-11-30-64(8)55-40-48(23-26-51(55)52-29-25-50(43-56(52)64)66-76-63(6,7)62(4,5)71)49-24-28-54-53-27-22-47(46-20-18-45(19-21-46)16-13-17-60(69)70)41-57(53)65(58(54)42-49,31-14-34-74-38-36-72-9)32-15-35-75-39-37-73-10/h18-29,40-43,71H,11-17,30-39,44H2,1-10H3,(H,67,68)(H,69,70).

What are the key properties of CID 140851123?

CID 140851123 has a molecular weight of 1035.20 g/mol, XLogP of 12.40, 30 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 140851123 is sourced from PubChem (CID 140851123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).