CID 139263140

C107H45CuN9 — CID 139263140

About CID 139263140

CID 139263140 (PubChem CID 139263140) has the molecular formula C107H45CuN9 and a molecular weight of 1520.15 g/mol.

Molecular Properties

• Compound Name: CID 139263140
• PubChem CID: 139263140
• Molecular Formula: C107H45CuN9
• Molecular Weight: 1520.15 g/mol
• Exact Mass: 1518.31
• IUPAC Name: —
• SMILES: CN1CC23c4c5c6c7c8c9c(c%10c%11c2c2c%12c4c4c%13c5c5c7c7c8c8c%14c9c%10c9c%10c%11c2c2c%11c%12c4c4c%12c%13c5c5c7c7c8c8c%14c9c9c%10c2c2c%11c4c4c%12c5c7c5c8c9c2c45)C63C1c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cccc(C(C)(C)C)c41)-c1c-3cccc1C(C)(C)C)c1cccc(C(C)(C)C)c21.[Cu+2]
• InChI: InChI=1S/C107H45N9.Cu/c1-103(2,3)30-17-11-14-26-33(30)100-111-95-25-21-20-24(22-29(25)99(108-95)110-98-28-16-13-19-32(105(7,8)9)35(28)102(114-98)115-101-34-27(97(113-101)109-96(26)112-100)15-12-18-31(34)104(4,5)6)94-107-92-85-77-65-57-48-39-37-36-38-42(39)51-58-56-47(38)49-45-40(36)43-44-41(37)46-50(48)63(65)71-69-55(46)53(44)61-60-52(43)54(45)68-70-62(49)64(56)76-78-66(58)67(59(51)57)79(77)88(92)87(78)90-83(76)81(70)84-74(68)72(60)80-73(61)75(69)86(82(71)85)93(107)89(80)91(84)106(90,107)23-116(94)10;/h11-22,94H,23H2,1-10H3;/q-2;+2
• InChIKey: IDMRJDATSKZCAJ-UHFFFAOYSA-N
• XLogP: 26.31
• TPSA: 108.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1520.15
LogP ≤ 5	26.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 139263140?

The IUPAC name of CID 139263140 (CID 139263140) is not available.

What is the SMILES notation for CID 139263140?

The canonical SMILES for CID 139263140 is CN1CC23c4c5c6c7c8c9c(c%10c%11c2c2c%12c4c4c%13c5c5c7c7c8c8c%14c9c%10c9c%10c%11c2c2c%11c%12c4c4c%12c%13c5c5c7c7c8c8c%14c9c9c%10c2c2c%11c4c4c%12c5c7c5c8c9c2c45)C63C1c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cccc(C(C)(C)C)c41)-c1c-3cccc1C(C)(C)C)c1cccc(C(C)(C)C)c21.[Cu+2].

What is the InChIKey of CID 139263140?

The InChIKey is IDMRJDATSKZCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H45N9.Cu/c1-103(2,3)30-17-11-14-26-33(30)100-111-95-25-21-20-24(22-29(25)99(108-95)110-98-28-16-13-19-32(105(7,8)9)35(28)102(114-98)115-101-34-27(97(113-101)109-96(26)112-100)15-12-18-31(34)104(4,5)6)94-107-92-85-77-65-57-48-39-37-36-38-42(39)51-58-56-47(38)49-45-40(36)43-44-41(37)46-50(48)63(65)71-69-55(46)53(44)61-60-52(43)54(45)68-70-62(49)64(56)76-78-66(58)67(59(51)57)79(77)88(92)87(78)90-83(76)81(70)84-74(68)72(60)80-73(61)75(69)86(82(71)85)93(107)89(80)91(84)106(90,107)23-116(94)10;/h11-22,94H,23H2,1-10H3;/q-2;+2.

What are the key properties of CID 139263140?

CID 139263140 has a molecular weight of 1520.15 g/mol, XLogP of 26.31, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 139263140 is sourced from PubChem (CID 139263140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).