CID 135081144

C176H234N8O16 — CID 135081144

About CID 135081144

CID 135081144 (PubChem CID 135081144) has the molecular formula C176H234N8O16 and a molecular weight of 2717.85 g/mol.

Molecular Properties

• Compound Name: CID 135081144
• PubChem CID: 135081144
• Molecular Formula: C176H234N8O16
• Molecular Weight: 2717.85 g/mol
• Exact Mass: 2715.77
• IUPAC Name: —
• SMILES: CCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc4c(cc3c2cc1OCCCCCC)-c1nc-4nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc5c6cc(OCCCCCC)c(OCCCCCC)cc6c6cc(OCCCCCC)c(OCCCCCC)cc6c5cc41)-c1cc4c5cc(OCCCCCC)c(OCCCCCC)cc5c5cc(OCCCCCC)c(OCCCCCC)cc5c4cc1-3)c1cc3c4cc(OCCCCCC)c(OCCCCCC)cc4c4cc(OCCCCCC)c(OCCCCCC)cc4c3cc21
• InChI: InChI=1S/C176H234N8O16/c1-17-33-49-65-81-185-153-105-129-121-97-145-146(98-122(121)130-106-154(186-82-66-50-34-18-2)162(194-90-74-58-42-26-10)114-138(130)137(129)113-161(153)193-89-73-57-41-25-9)170-177-169(145)181-171-147-99-123-124(132-108-156(188-84-68-52-36-20-4)164(196-92-76-60-44-28-12)116-140(132)139-115-163(195-91-75-59-43-27-11)155(107-131(123)139)187-83-67-51-35-19-3)100-148(147)173(178-171)183-175-151-103-127-128(136-112-160(192-88-72-56-40-24-8)168(200-96-80-64-48-32-16)120-144(136)143-119-167(199-95-79-63-47-31-15)159(111-135(127)143)191-87-71-55-39-23-7)104-152(151)176(180-175)184-174-150-102-126-125(101-149(150)172(179-174)182-170)133-109-157(189-85-69-53-37-21-5)165(197-93-77-61-45-29-13)117-141(133)142-118-166(198-94-78-62-46-30-14)158(110-134(126)142)190-86-70-54-38-22-6/h97-120H,17-96H2,1-16H3,(H2,177,178,179,180,181,182,183,184)
• InChIKey: QDHYJOOOQCNRDW-UHFFFAOYSA-N
• XLogP: 52.05
• TPSA: 256.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 96
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2717.85
LogP ≤ 5	52.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 135081144?

The IUPAC name of CID 135081144 (CID 135081144) is not available.

What is the SMILES notation for CID 135081144?

The canonical SMILES for CID 135081144 is CCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc4c(cc3c2cc1OCCCCCC)-c1nc-4nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc5c6cc(OCCCCCC)c(OCCCCCC)cc6c6cc(OCCCCCC)c(OCCCCCC)cc6c5cc41)-c1cc4c5cc(OCCCCCC)c(OCCCCCC)cc5c5cc(OCCCCCC)c(OCCCCCC)cc5c4cc1-3)c1cc3c4cc(OCCCCCC)c(OCCCCCC)cc4c4cc(OCCCCCC)c(OCCCCCC)cc4c3cc21.

What is the InChIKey of CID 135081144?

The InChIKey is QDHYJOOOQCNRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C176H234N8O16/c1-17-33-49-65-81-185-153-105-129-121-97-145-146(98-122(121)130-106-154(186-82-66-50-34-18-2)162(194-90-74-58-42-26-10)114-138(130)137(129)113-161(153)193-89-73-57-41-25-9)170-177-169(145)181-171-147-99-123-124(132-108-156(188-84-68-52-36-20-4)164(196-92-76-60-44-28-12)116-140(132)139-115-163(195-91-75-59-43-27-11)155(107-131(123)139)187-83-67-51-35-19-3)100-148(147)173(178-171)183-175-151-103-127-128(136-112-160(192-88-72-56-40-24-8)168(200-96-80-64-48-32-16)120-144(136)143-119-167(199-95-79-63-47-31-15)159(111-135(127)143)191-87-71-55-39-23-7)104-152(151)176(180-175)184-174-150-102-126-125(101-149(150)172(179-174)182-170)133-109-157(189-85-69-53-37-21-5)165(197-93-77-61-45-29-13)117-141(133)142-118-166(198-94-78-62-46-30-14)158(110-134(126)142)190-86-70-54-38-22-6/h97-120H,17-96H2,1-16H3,(H2,177,178,179,180,181,182,183,184).

What are the key properties of CID 135081144?

CID 135081144 has a molecular weight of 2717.85 g/mol, XLogP of 52.05, 96 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for CID 135081144 is sourced from PubChem (CID 135081144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).