CID 139253653

C121H32N8O6 — CID 139253653

IUPAC—

SMILESN#CC(C#N)=c1c2ccccc2c(=C(C#N)C#N)c2cc(COC(=O)c3cc(OC(=O)CCCC4(c5ccccc5)C56c7c8c9c%10c%11c%12c(c%13c%14c5c5c7c7c%15c8c8c9c9c%11c%11c%16c%12c%12c%13c%13c%14c%14c5c5c7c7c%15c%15c8c8c9c%11c9c%11c%16c%12c%12c%13c%13c%14c5c5c7c7c%15c8c9c8c%11c%12c%13c5c78)C%1046)cc(C(=O)OCc4ccc5c(=C(C#N)C#N)c6ccccc6c(=C(C#N)C#N)c5c4)c3)ccc12

InChIInChI=1S/C121H32N8O6/c122-26-40(27-123)55-46-11-4-6-13-48(46)57(42(30-126)31-127)52-21-36(16-18-50(52)55)34-133-117(131)38-23-39(118(132)134-35-37-17-19-51-53(22-37)58(43(32-128)33-129)49-14-7-5-12-47(49)56(51)41(28-124)29-125)25-45(24-38)135-54(130)15-8-20-119(44-9-2-1-3-10-44)120-113-105-97-87-77-69-61-59-60-63-67-65(61)73-81-75(67)85-79-71(63)72-64(60)68-66-62(59)70(69)78-84-74(66)82-76(68)86-80(72)90-89(79)99-93(85)103-95(81)101(91(97)83(73)77)109(113)111(103)115-107(99)108-100(90)94(86)104-96(82)102-92(84)98(88(78)87)106(105)114(120)110(102)112(104)116(108)121(115,119)120/h1-7,9-14,16-19,21-25H,8,15,20,34-35H2

InChIKeyHLCMIXSWCBYWDP-UHFFFAOYSA-N

MW1693.64 g/mol

LogP24.14

Rot. Bonds12

About CID 139253653

CID 139253653 (PubChem CID 139253653) has the molecular formula C121H32N8O6 and a molecular weight of 1693.64 g/mol.

Molecular Properties

Compound Name	CID 139253653
PubChem CID	139253653
Molecular Formula	C121H32N8O6
Molecular Weight	1693.64 g/mol
Exact Mass	1692.24
IUPAC Name	—
SMILES	N#CC(C#N)=c1c2ccccc2c(=C(C#N)C#N)c2cc(COC(=O)c3cc(OC(=O)CCCC4(c5ccccc5)C56c7c8c9c%10c%11c%12c(c%13c%14c5c5c7c7c%15c8c8c9c9c%11c%11c%16c%12c%12c%13c%13c%14c%14c5c5c7c7c%15c%15c8c8c9c%11c9c%11c%16c%12c%12c%13c%13c%14c5c5c7c7c%15c8c9c8c%11c%12c%13c5c78)C%1046)cc(C(=O)OCc4ccc5c(=C(C#N)C#N)c6ccccc6c(=C(C#N)C#N)c5c4)c3)ccc12
InChI	InChI=1S/C121H32N8O6/c122-26-40(27-123)55-46-11-4-6-13-48(46)57(42(30-126)31-127)52-21-36(16-18-50(52)55)34-133-117(131)38-23-39(118(132)134-35-37-17-19-51-53(22-37)58(43(32-128)33-129)49-14-7-5-12-47(49)56(51)41(28-124)29-125)25-45(24-38)135-54(130)15-8-20-119(44-9-2-1-3-10-44)120-113-105-97-87-77-69-61-59-60-63-67-65(61)73-81-75(67)85-79-71(63)72-64(60)68-66-62(59)70(69)78-84-74(66)82-76(68)86-80(72)90-89(79)99-93(85)103-95(81)101(91(97)83(73)77)109(113)111(103)115-107(99)108-100(90)94(86)104-96(82)102-92(84)98(88(78)87)106(105)114(120)110(102)112(104)116(108)121(115,119)120/h1-7,9-14,16-19,21-25H,8,15,20,34-35H2
InChIKey	HLCMIXSWCBYWDP-UHFFFAOYSA-N
XLogP	24.14
TPSA	269.22 Å²
H-Bond Donors
H-Bond Acceptors	14
Rotatable Bonds	12
Heavy Atoms	135
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1693.64
LogP ≤ 5	24.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 139253653?

The IUPAC name of CID 139253653 (CID 139253653) is not available.

What is the SMILES notation for CID 139253653?

The canonical SMILES for CID 139253653 is N#CC(C#N)=c1c2ccccc2c(=C(C#N)C#N)c2cc(COC(=O)c3cc(OC(=O)CCCC4(c5ccccc5)C56c7c8c9c%10c%11c%12c(c%13c%14c5c5c7c7c%15c8c8c9c9c%11c%11c%16c%12c%12c%13c%13c%14c%14c5c5c7c7c%15c%15c8c8c9c%11c9c%11c%16c%12c%12c%13c%13c%14c5c5c7c7c%15c8c9c8c%11c%12c%13c5c78)C%1046)cc(C(=O)OCc4ccc5c(=C(C#N)C#N)c6ccccc6c(=C(C#N)C#N)c5c4)c3)ccc12.

What is the InChIKey of CID 139253653?

The InChIKey is HLCMIXSWCBYWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C121H32N8O6/c122-26-40(27-123)55-46-11-4-6-13-48(46)57(42(30-126)31-127)52-21-36(16-18-50(52)55)34-133-117(131)38-23-39(118(132)134-35-37-17-19-51-53(22-37)58(43(32-128)33-129)49-14-7-5-12-47(49)56(51)41(28-124)29-125)25-45(24-38)135-54(130)15-8-20-119(44-9-2-1-3-10-44)120-113-105-97-87-77-69-61-59-60-63-67-65(61)73-81-75(67)85-79-71(63)72-64(60)68-66-62(59)70(69)78-84-74(66)82-76(68)86-80(72)90-89(79)99-93(85)103-95(81)101(91(97)83(73)77)109(113)111(103)115-107(99)108-100(90)94(86)104-96(82)102-92(84)98(88(78)87)106(105)114(120)110(102)112(104)116(108)121(115,119)120/h1-7,9-14,16-19,21-25H,8,15,20,34-35H2.

What are the key properties of CID 139253653?

CID 139253653 has a molecular weight of 1693.64 g/mol, XLogP of 24.14, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 139253653 is sourced from PubChem (CID 139253653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).