CID 134360273

C138H58N34 — CID 134360273

About CID 134360273

CID 134360273 (PubChem CID 134360273) has the molecular formula C138H58N34 and a molecular weight of 2192.22 g/mol.

Molecular Properties

• Compound Name: CID 134360273
• PubChem CID: 134360273
• Molecular Formula: C138H58N34
• Molecular Weight: 2192.22 g/mol
• Exact Mass: 2190.56
• IUPAC Name: —
• SMILES: c1cc2ccc3nc2c(c1)c1ccc2c(n1)c1nc(ccc1c1nc4nc5c6nc7nc(nc8[nH]c(nc9nc(nc([nH]6)c5nc4nc21)c1nc2c4ccc5nc4c4nc(ccc4c2nc91)c1cccc2ccc(nc21)c1ccc2cccc5c2n1)c1nc2c4ccc5nc4c4nc(ccc4c2nc81)c1cccc2ccc(nc21)c1ccc2cccc5c2n1)c1nc2c4ccc5nc4c4nc(ccc4c2nc71)c1cccc2ccc(nc21)c1ccc2cccc5c2n1)c1cccc2ccc3nc21
• InChI: InChI=1S/C138H58N34/c1-9-57-25-41-89-90-42-26-58-10-2-18-66(98(58)148-90)82-50-34-74-106(140-82)105-73(33-49-81(139-105)65(17-1)97(57)147-89)113-114(74)156-122-121(155-113)129-165-130(122)167-132-124-126(160-118-78-38-54-86-70-22-6-14-62-30-46-94(152-102(62)70)92-44-28-60-12-4-20-68(100(60)150-92)84-52-36-76(116(118)158-124)108(142-84)110(78)144-86)134(169-132)171-136-128-127(163-137-138(164-128)162-120-80-40-56-88-72-24-8-16-64-32-48-96(154-104(64)72)95-47-31-63-15-7-23-71(103(63)153-95)87-55-39-79(119(120)161-137)111(145-87)112(80)146-88)135(172-136)170-133-125-123(131(166-129)168-133)157-115-75-35-51-83-67-19-3-11-59-27-43-91(149-99(59)67)93-45-29-61-13-5-21-69(101(61)151-93)85-53-37-77(117(115)159-125)109(143-85)107(75)141-83/h1-56H,(H2,165,166,167,168,169,170,171,172)/b81-65-,82-66-,83-67-,84-68-,85-69-,86-70-,87-71-,88-72-,90-89-,93-91-,94-92-,96-95-
• InChIKey: KMGHKIPFIAMSNE-MERKDJPBSA-N
• XLogP: 29.39
• TPSA: 444.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2192.22
LogP ≤ 5	29.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 134360273?

The IUPAC name of CID 134360273 (CID 134360273) is not available.

What is the SMILES notation for CID 134360273?

The canonical SMILES for CID 134360273 is c1cc2ccc3nc2c(c1)c1ccc2c(n1)c1nc(ccc1c1nc4nc5c6nc7nc(nc8[nH]c(nc9nc(nc([nH]6)c5nc4nc21)c1nc2c4ccc5nc4c4nc(ccc4c2nc91)c1cccc2ccc(nc21)c1ccc2cccc5c2n1)c1nc2c4ccc5nc4c4nc(ccc4c2nc81)c1cccc2ccc(nc21)c1ccc2cccc5c2n1)c1nc2c4ccc5nc4c4nc(ccc4c2nc71)c1cccc2ccc(nc21)c1ccc2cccc5c2n1)c1cccc2ccc3nc21.

What is the InChIKey of CID 134360273?

The InChIKey is KMGHKIPFIAMSNE-MERKDJPBSA-N. The full InChI is InChI=1S/C138H58N34/c1-9-57-25-41-89-90-42-26-58-10-2-18-66(98(58)148-90)82-50-34-74-106(140-82)105-73(33-49-81(139-105)65(17-1)97(57)147-89)113-114(74)156-122-121(155-113)129-165-130(122)167-132-124-126(160-118-78-38-54-86-70-22-6-14-62-30-46-94(152-102(62)70)92-44-28-60-12-4-20-68(100(60)150-92)84-52-36-76(116(118)158-124)108(142-84)110(78)144-86)134(169-132)171-136-128-127(163-137-138(164-128)162-120-80-40-56-88-72-24-8-16-64-32-48-96(154-104(64)72)95-47-31-63-15-7-23-71(103(63)153-95)87-55-39-79(119(120)161-137)111(145-87)112(80)146-88)135(172-136)170-133-125-123(131(166-129)168-133)157-115-75-35-51-83-67-19-3-11-59-27-43-91(149-99(59)67)93-45-29-61-13-5-21-69(101(61)151-93)85-53-37-77(117(115)159-125)109(143-85)107(75)141-83/h1-56H,(H2,165,166,167,168,169,170,171,172)/b81-65-,82-66-,83-67-,84-68-,85-69-,86-70-,87-71-,88-72-,90-89-,93-91-,94-92-,96-95-.

What are the key properties of CID 134360273?

CID 134360273 has a molecular weight of 2192.22 g/mol, XLogP of 29.39, 0 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for CID 134360273 is sourced from PubChem (CID 134360273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).