CID 159756951

C318H532BF3N4NaO23 — CID 159756951

IUPAC—

SMILESC1N2CN3CN1CN(C2)C3.CCCCCCCCCCCCCCCCCCOc1c2cc(C=O)cc1Cc1cc(C=O)cc(c1OCCCCCCCCCCCCCCCCCC)Cc1cc(C=O)cc(c1OCCCCCCCCCCCCCCCCCC)Cc1cc(C=O)cc(c1OCCCCCCCCCCCCCCCCCC)C2.CCCCCCCCCCCCCCCCCCOc1c2cc(CO)cc1Cc1cc(CO)cc(c1OCCCCCCCCCCCCCCCCCC)Cc1cc(CO)cc(c1OCCCCCCCCCCCCCCCCCC)Cc1cc(CO)cc(c1OCCCCCCCCCCCCCCCCCC)C2.CCCCCCCCCCCCCCCCCCOc1c2cccc1Cc1cccc(c1OCCCCCCCCCCCCCCCCCC)Cc1cccc(c1OCCCCCCCCCCCCCCCCCC)Cc1cccc(c1OCCCCCCCCCCCCCCCCCC)C2.CCO.O=C(O)C(F)(F)F.[B].[H-].[Na+]

InChIInChI=1S/C104H176O8.C104H168O8.C100H168O4.C6H12N4.C2HF3O2.C2H6O.B.Na.H/c2*1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-109-101-93-73-89(85-105)74-94(101)82-96-76-91(87-107)78-98(103(96)111-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)84-100-80-92(88-108)79-99(104(100)112-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)83-97-77-90(86-106)75-95(81-93)102(97)110-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2;1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-81-101-97-89-73-69-74-90(97)86-92-76-71-78-94(99(92)103-83-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)88-96-80-72-79-95(100(96)104-84-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)87-93-77-70-75-91(85-89)98(93)102-82-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2;1-7-2-9-4-8(1)5-10(3-7)6-9;3-2(4,5)1(6)7;1-2-3;;;/h73-80,105-108H,5-72,81-88H2,1-4H3;73-80,85-88H,5-72,81-84H2,1-4H3;69-80H,5-68,81-88H2,1-4H3;1-6H2;(H,6,7);3H,2H2,1H3;;;/q;;;;;;;+1;-1

InChIKeyNQYKJLDTPHQIME-UHFFFAOYSA-N

MW4870.56 g/mol

LogP92.34

Rot. Bonds224

About CID 159756951

CID 159756951 (PubChem CID 159756951) has the molecular formula C318H532BF3N4NaO23 and a molecular weight of 4870.56 g/mol.

Molecular Properties

Compound Name	CID 159756951
PubChem CID	159756951
Molecular Formula	C318H532BF3N4NaO23
Molecular Weight	4870.56 g/mol
Exact Mass	4867.05
IUPAC Name	—
SMILES	C1N2CN3CN1CN(C2)C3.CCCCCCCCCCCCCCCCCCOc1c2cc(C=O)cc1Cc1cc(C=O)cc(c1OCCCCCCCCCCCCCCCCCC)Cc1cc(C=O)cc(c1OCCCCCCCCCCCCCCCCCC)Cc1cc(C=O)cc(c1OCCCCCCCCCCCCCCCCCC)C2.CCCCCCCCCCCCCCCCCCOc1c2cc(CO)cc1Cc1cc(CO)cc(c1OCCCCCCCCCCCCCCCCCC)Cc1cc(CO)cc(c1OCCCCCCCCCCCCCCCCCC)Cc1cc(CO)cc(c1OCCCCCCCCCCCCCCCCCC)C2.CCCCCCCCCCCCCCCCCCOc1c2cccc1Cc1cccc(c1OCCCCCCCCCCCCCCCCCC)Cc1cccc(c1OCCCCCCCCCCCCCCCCCC)Cc1cccc(c1OCCCCCCCCCCCCCCCCCC)C2.CCO.O=C(O)C(F)(F)F.[B].[H-].[Na+]
InChI	InChI=1S/C104H176O8.C104H168O8.C100H168O4.C6H12N4.C2HF3O2.C2H6O.B.Na.H/c2*1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-109-101-93-73-89(85-105)74-94(101)82-96-76-91(87-107)78-98(103(96)111-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)84-100-80-92(88-108)79-99(104(100)112-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)83-97-77-90(86-106)75-95(81-93)102(97)110-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2;1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-81-101-97-89-73-69-74-90(97)86-92-76-71-78-94(99(92)103-83-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)88-96-80-72-79-95(100(96)104-84-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)87-93-77-70-75-91(85-89)98(93)102-82-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2;1-7-2-9-4-8(1)5-10(3-7)6-9;3-2(4,5)1(6)7;1-2-3;;;/h73-80,105-108H,5-72,81-88H2,1-4H3;73-80,85-88H,5-72,81-84H2,1-4H3;69-80H,5-68,81-88H2,1-4H3;1-6H2;(H,6,7);3H,2H2,1H3;;;/q;;;;;;;+1;-1
InChIKey	NQYKJLDTPHQIME-UHFFFAOYSA-N
XLogP	92.34
TPSA	330.45 Å²
H-Bond Donors	6
H-Bond Acceptors	26
Rotatable Bonds	224
Heavy Atoms	350
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4870.56
LogP ≤ 5	92.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 159756951?

The IUPAC name of CID 159756951 (CID 159756951) is not available.

What is the SMILES notation for CID 159756951?

The canonical SMILES for CID 159756951 is C1N2CN3CN1CN(C2)C3.CCCCCCCCCCCCCCCCCCOc1c2cc(C=O)cc1Cc1cc(C=O)cc(c1OCCCCCCCCCCCCCCCCCC)Cc1cc(C=O)cc(c1OCCCCCCCCCCCCCCCCCC)Cc1cc(C=O)cc(c1OCCCCCCCCCCCCCCCCCC)C2.CCCCCCCCCCCCCCCCCCOc1c2cc(CO)cc1Cc1cc(CO)cc(c1OCCCCCCCCCCCCCCCCCC)Cc1cc(CO)cc(c1OCCCCCCCCCCCCCCCCCC)Cc1cc(CO)cc(c1OCCCCCCCCCCCCCCCCCC)C2.CCCCCCCCCCCCCCCCCCOc1c2cccc1Cc1cccc(c1OCCCCCCCCCCCCCCCCCC)Cc1cccc(c1OCCCCCCCCCCCCCCCCCC)Cc1cccc(c1OCCCCCCCCCCCCCCCCCC)C2.CCO.O=C(O)C(F)(F)F.[B].[H-].[Na+].

What is the InChIKey of CID 159756951?

The InChIKey is NQYKJLDTPHQIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H176O8.C104H168O8.C100H168O4.C6H12N4.C2HF3O2.C2H6O.B.Na.H/c2*1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-109-101-93-73-89(85-105)74-94(101)82-96-76-91(87-107)78-98(103(96)111-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)84-100-80-92(88-108)79-99(104(100)112-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)83-97-77-90(86-106)75-95(81-93)102(97)110-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2;1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-81-101-97-89-73-69-74-90(97)86-92-76-71-78-94(99(92)103-83-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)88-96-80-72-79-95(100(96)104-84-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)87-93-77-70-75-91(85-89)98(93)102-82-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2;1-7-2-9-4-8(1)5-10(3-7)6-9;3-2(4,5)1(6)7;1-2-3;;;/h73-80,105-108H,5-72,81-88H2,1-4H3;73-80,85-88H,5-72,81-84H2,1-4H3;69-80H,5-68,81-88H2,1-4H3;1-6H2;(H,6,7);3H,2H2,1H3;;;/q;;;;;;;+1;-1.

What are the key properties of CID 159756951?

CID 159756951 has a molecular weight of 4870.56 g/mol, XLogP of 92.34, 224 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159756951 is sourced from PubChem (CID 159756951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).