CID 167051720

C114H74F4N16O4S8 — CID 167051720

About CID 167051720

CID 167051720 (PubChem CID 167051720) has the molecular formula C114H74F4N16O4S8 and a molecular weight of 2064.48 g/mol.

Molecular Properties

• Compound Name: CID 167051720
• PubChem CID: 167051720
• Molecular Formula: C114H74F4N16O4S8
• Molecular Weight: 2064.48 g/mol
• Exact Mass: 2062.38
• IUPAC Name: —
• SMILES: N#CC(C#N)=Cc1ccc(-c2nc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(-c3ccc(C=C(C#N)C#N)s3)nc2C42CCC(C3CCC4(CC3)c3cc5c(cc3-c3sc(/C=C6\C(=O)C(=O)c7c(F)cc(F)cc76)nc34)C3(CCC(C4CCC6(CC4)c4cc7c(cc4-c4sc(N=C(C#N)C#N)nc46)C4(CCCCC4)c4nc(N=C(C#N)C#N)sc4-7)CC3)c3nc(/C=C4\C(=O)C(=O)c6c(F)cc(F)cc64)sc3-5)CC2)s1
• InChI: InChI=1S/C114H74F4N16O4S8/c115-59-33-65-67(89(135)91(137)87(65)81(117)35-59)43-85-129-99-93(141-85)69-38-78-70(37-77(69)111(99)23-11-55(12-24-111)57-15-27-113(28-16-57)79-40-71-75(39-72(79)96-102(113)132-106(144-96)84-10-8-64(140-84)32-54(47-121)48-122)109(19-3-1-4-20-109)101-95(71)143-105(131-101)83-9-7-63(139-83)31-53(45-119)46-120)94-100(130-86(142-94)44-68-66-34-60(116)36-82(118)88(66)92(138)90(68)136)112(78)25-13-56(14-26-112)58-17-29-114(30-18-58)80-42-73-76(41-74(80)98-104(114)134-108(146-98)128-62(51-125)52-126)110(21-5-2-6-22-110)103-97(73)145-107(133-103)127-61(49-123)50-124/h7-10,31-44,55-58H,1-6,11-30H2/b67-43-,68-44-
• InChIKey: LXAXIKXTMIUWDG-OJDRZGRSSA-N
• XLogP: 27.84
• TPSA: 360.66 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 10
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2064.48
LogP ≤ 5	27.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 167051720?

The IUPAC name of CID 167051720 (CID 167051720) is not available.

What is the SMILES notation for CID 167051720?

The canonical SMILES for CID 167051720 is N#CC(C#N)=Cc1ccc(-c2nc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(-c3ccc(C=C(C#N)C#N)s3)nc2C42CCC(C3CCC4(CC3)c3cc5c(cc3-c3sc(/C=C6\C(=O)C(=O)c7c(F)cc(F)cc76)nc34)C3(CCC(C4CCC6(CC4)c4cc7c(cc4-c4sc(N=C(C#N)C#N)nc46)C4(CCCCC4)c4nc(N=C(C#N)C#N)sc4-7)CC3)c3nc(/C=C4\C(=O)C(=O)c6c(F)cc(F)cc64)sc3-5)CC2)s1.

What is the InChIKey of CID 167051720?

The InChIKey is LXAXIKXTMIUWDG-OJDRZGRSSA-N. The full InChI is InChI=1S/C114H74F4N16O4S8/c115-59-33-65-67(89(135)91(137)87(65)81(117)35-59)43-85-129-99-93(141-85)69-38-78-70(37-77(69)111(99)23-11-55(12-24-111)57-15-27-113(28-16-57)79-40-71-75(39-72(79)96-102(113)132-106(144-96)84-10-8-64(140-84)32-54(47-121)48-122)109(19-3-1-4-20-109)101-95(71)143-105(131-101)83-9-7-63(139-83)31-53(45-119)46-120)94-100(130-86(142-94)44-68-66-34-60(116)36-82(118)88(66)92(138)90(68)136)112(78)25-13-56(14-26-112)58-17-29-114(30-18-58)80-42-73-76(41-74(80)98-104(114)134-108(146-98)128-62(51-125)52-126)110(21-5-2-6-22-110)103-97(73)145-107(133-103)127-61(49-123)50-124/h7-10,31-44,55-58H,1-6,11-30H2/b67-43-,68-44-.

What are the key properties of CID 167051720?

CID 167051720 has a molecular weight of 2064.48 g/mol, XLogP of 27.84, 10 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167051720 is sourced from PubChem (CID 167051720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).