CID 160512952

C187H115Ir2N9 — CID 160512952

About CID 160512952

CID 160512952 (PubChem CID 160512952) has the molecular formula C187H115Ir2N9 and a molecular weight of 2875.49 g/mol.

Molecular Properties

• Compound Name: CID 160512952
• PubChem CID: 160512952
• Molecular Formula: C187H115Ir2N9
• Molecular Weight: 2875.49 g/mol
• Exact Mass: 2874.87
• IUPAC Name: —
• SMILES: [2H]C([2H])([2H])c1cc(-c2[c-]cccc2)ncc1-c1ccccc1-c1cc(-c2ccccc2-c2cnc(-c3[c-]cccc3)cc2-c2ccccc2)cc(-c2ccccc2-c2cnc(-c3[c-]cccc3)cc2-c2ccccc2)c1.[Ir+3].[Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c4c(c3)c3cc(-c5ccccc5)c(-c5ccccc5)cc3n3c5ccccc5nc43)cc(-c3ccccc3-c3c[c-]c4c(c3)c3cc(-c5ccccc5)c(-c5ccccc5)cc3n3c5ccccc5nc43)c2)cc2c1c1nc3ccccc3n1c1cc(-c3ccccc3)c(-c3ccccc3)cc21
• InChI: InChI=1S/C117H69N6.C70H46N3.2Ir/c1-7-31-73(32-8-1)94-67-103-100-64-79(55-58-91(100)115-118-106-49-25-28-52-109(106)121(115)112(103)70-97(94)76-37-13-4-14-38-76)85-43-19-22-46-88(85)82-61-83(89-47-23-20-44-86(89)80-56-59-92-101(65-80)104-68-95(74-33-9-2-10-34-74)98(77-39-15-5-16-40-77)71-113(104)122-110-53-29-26-50-107(110)119-116(92)122)63-84(62-82)90-48-24-21-45-87(90)81-57-60-93-102(66-81)105-69-96(75-35-11-3-12-36-75)99(78-41-17-6-18-42-78)72-114(105)123-111-54-30-27-51-108(111)120-117(93)123;1-48-39-68(51-27-11-4-12-28-51)71-45-65(48)60-36-20-17-33-57(60)54-40-55(58-34-18-21-37-61(58)66-46-72-69(52-29-13-5-14-30-52)43-63(66)49-23-7-2-8-24-49)42-56(41-54)59-35-19-22-38-62(59)67-47-73-70(53-31-15-6-16-32-53)44-64(67)50-25-9-3-10-26-50;;/h1-57,61-72H;2-27,29,31,33-47H,1H3;;/q2*-3;2*+3/i;1D3
• InChIKey: PBZMDJFBJIEZJS-LPGALAGZSA-N
• XLogP: 48.33
• TPSA: 90.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2875.49
LogP ≤ 5	48.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 160512952?

The IUPAC name of CID 160512952 (CID 160512952) is not available.

What is the SMILES notation for CID 160512952?

The canonical SMILES for CID 160512952 is [2H]C([2H])([2H])c1cc(-c2[c-]cccc2)ncc1-c1ccccc1-c1cc(-c2ccccc2-c2cnc(-c3[c-]cccc3)cc2-c2ccccc2)cc(-c2ccccc2-c2cnc(-c3[c-]cccc3)cc2-c2ccccc2)c1.[Ir+3].[Ir+3].[c-]1cc(-c2ccccc2-c2cc(-c3ccccc3-c3c[c-]c4c(c3)c3cc(-c5ccccc5)c(-c5ccccc5)cc3n3c5ccccc5nc43)cc(-c3ccccc3-c3c[c-]c4c(c3)c3cc(-c5ccccc5)c(-c5ccccc5)cc3n3c5ccccc5nc43)c2)cc2c1c1nc3ccccc3n1c1cc(-c3ccccc3)c(-c3ccccc3)cc21.

What is the InChIKey of CID 160512952?

The InChIKey is PBZMDJFBJIEZJS-LPGALAGZSA-N. The full InChI is InChI=1S/C117H69N6.C70H46N3.2Ir/c1-7-31-73(32-8-1)94-67-103-100-64-79(55-58-91(100)115-118-106-49-25-28-52-109(106)121(115)112(103)70-97(94)76-37-13-4-14-38-76)85-43-19-22-46-88(85)82-61-83(89-47-23-20-44-86(89)80-56-59-92-101(65-80)104-68-95(74-33-9-2-10-34-74)98(77-39-15-5-16-40-77)71-113(104)122-110-53-29-26-50-107(110)119-116(92)122)63-84(62-82)90-48-24-21-45-87(90)81-57-60-93-102(66-81)105-69-96(75-35-11-3-12-36-75)99(78-41-17-6-18-42-78)72-114(105)123-111-54-30-27-51-108(111)120-117(93)123;1-48-39-68(51-27-11-4-12-28-51)71-45-65(48)60-36-20-17-33-57(60)54-40-55(58-34-18-21-37-61(58)66-46-72-69(52-29-13-5-14-30-52)43-63(66)49-23-7-2-8-24-49)42-56(41-54)59-35-19-22-38-62(59)67-47-73-70(53-31-15-6-16-32-53)44-64(67)50-25-9-3-10-26-50;;/h1-57,61-72H;2-27,29,31,33-47H,1H3;;/q2*-3;2*+3/i;1D3;;.

What are the key properties of CID 160512952?

CID 160512952 has a molecular weight of 2875.49 g/mol, XLogP of 48.33, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160512952 is sourced from PubChem (CID 160512952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).