CID 134556953

C144H134O2 — CID 134556953

About CID 134556953

CID 134556953 (PubChem CID 134556953) has the molecular formula C144H134O2 and a molecular weight of 1896.65 g/mol.

Molecular Properties

• Compound Name: CID 134556953
• PubChem CID: 134556953
• Molecular Formula: C144H134O2
• Molecular Weight: 1896.65 g/mol
• Exact Mass: 1895.04
• IUPAC Name: —
• SMILES: CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5cc6c(c7c5oc5ccccc57)-c5cc7c(cc5C65c6ccccc6-c6ccccc65)-c5c(cc(-c6ccc8c(c6)C(C)(C)c6cc(-c9ccc%10c(c9)C(CCCCCCCC)(CCCCCCCC)c9ccccc9-%10)ccc6-8)c6oc8ccccc8c56)C75c6ccccc6-c6ccccc65)ccc3-4)cc21
• InChI: InChI=1S/C144H134O2/c1-9-13-17-21-25-45-77-141(78-46-26-22-18-14-10-2)115-57-37-29-49-97(115)107-73-67-93(83-125(107)141)91-65-71-103-105-75-69-95(85-123(105)139(5,6)121(103)81-91)111-87-129-133(135-109-55-35-43-63-131(109)145-137(111)135)113-89-128-114(90-127(113)143(129)117-59-39-31-51-99(117)100-52-32-40-60-118(100)143)134-130(144(128)119-61-41-33-53-101(119)102-54-34-42-62-120(102)144)88-112(138-136(134)110-56-36-44-64-132(110)146-138)96-70-76-106-104-72-66-92(82-122(104)140(7,8)124(106)86-96)94-68-74-108-98-50-30-38-58-116(98)142(126(108)84-94,79-47-27-23-19-15-11-3)80-48-28-24-20-16-12-4/h29-44,49-76,81-90H,9-28,45-48,77-80H2,1-8H3
• InChIKey: KRZLJXKAJLNCLZ-UHFFFAOYSA-N
• XLogP: 40.99
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 32
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1896.65
LogP ≤ 5	40.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 134556953?

The IUPAC name of CID 134556953 (CID 134556953) is not available.

What is the SMILES notation for CID 134556953?

The canonical SMILES for CID 134556953 is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5cc6c(c7c5oc5ccccc57)-c5cc7c(cc5C65c6ccccc6-c6ccccc65)-c5c(cc(-c6ccc8c(c6)C(C)(C)c6cc(-c9ccc%10c(c9)C(CCCCCCCC)(CCCCCCCC)c9ccccc9-%10)ccc6-8)c6oc8ccccc8c56)C75c6ccccc6-c6ccccc65)ccc3-4)cc21.

What is the InChIKey of CID 134556953?

The InChIKey is KRZLJXKAJLNCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C144H134O2/c1-9-13-17-21-25-45-77-141(78-46-26-22-18-14-10-2)115-57-37-29-49-97(115)107-73-67-93(83-125(107)141)91-65-71-103-105-75-69-95(85-123(105)139(5,6)121(103)81-91)111-87-129-133(135-109-55-35-43-63-131(109)145-137(111)135)113-89-128-114(90-127(113)143(129)117-59-39-31-51-99(117)100-52-32-40-60-118(100)143)134-130(144(128)119-61-41-33-53-101(119)102-54-34-42-62-120(102)144)88-112(138-136(134)110-56-36-44-64-132(110)146-138)96-70-76-106-104-72-66-92(82-122(104)140(7,8)124(106)86-96)94-68-74-108-98-50-30-38-58-116(98)142(126(108)84-94,79-47-27-23-19-15-11-3)80-48-28-24-20-16-12-4/h29-44,49-76,81-90H,9-28,45-48,77-80H2,1-8H3.

What are the key properties of CID 134556953?

CID 134556953 has a molecular weight of 1896.65 g/mol, XLogP of 40.99, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for CID 134556953 is sourced from PubChem (CID 134556953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).