CID 122215750

C104H76N4O10 — CID 122215750

IUPAC—
SMILESCCCCCCOc1cc2cc(c1)C13OOC(c4ccc5ccc6ccc(nc6c5n4)C45OOC(c6cc(OCCCCCC)cc(c6)C67OOC(c8ccc9ccc%10ccc(nc%10c9n8)C89OOC2(c2ccccc28)c2ccccc29)(c2ccccc26)c2ccccc27)(c2ccccc24)c2ccccc25)(c2ccccc21)c1ccccc13
InChIInChI=1S/C104H76N4O10/c1-3-5-7-25-55-109-71-59-67-57-68(60-71)98-75-29-11-19-37-83(75)102(116-112-98,84-38-20-12-30-76(84)98)90-52-48-64-44-46-66-50-54-92(108-96(66)94(64)106-90)104-87-41-23-15-33-79(87)100(114-118-104,80-34-16-24-42-88(80)104)70-58-69(61-72(62-70)110-56-26-8-6-4-2)99-77-31-13-21-39-85(77)103(117-113-99,86-40-22-14-32-78(86)99)91-53-49-65-45-43-63-47-51-89(105-93(63)95(65)107-91)101-81-35-17-9-27-73(81)97(67,111-115-101)74-28-10-18-36-82(74)101/h9-24,27-54,57-62H,3-8,25-26,55-56H2,1-2H3
InChIKeyRQVMZPKYYVQVNS-UHFFFAOYSA-N
MW1541.77 g/mol
LogP21.55
Rot. Bonds12

About CID 122215750

CID 122215750 (PubChem CID 122215750) has the molecular formula C104H76N4O10 and a molecular weight of 1541.77 g/mol.

Molecular Properties

Compound NameCID 122215750
PubChem CID122215750
Molecular FormulaC104H76N4O10
Molecular Weight1541.77 g/mol
Exact Mass1540.56
IUPAC Name—
SMILESCCCCCCOc1cc2cc(c1)C13OOC(c4ccc5ccc6ccc(nc6c5n4)C45OOC(c6cc(OCCCCCC)cc(c6)C67OOC(c8ccc9ccc%10ccc(nc%10c9n8)C89OOC2(c2ccccc28)c2ccccc29)(c2ccccc26)c2ccccc27)(c2ccccc24)c2ccccc25)(c2ccccc21)c1ccccc13
InChIInChI=1S/C104H76N4O10/c1-3-5-7-25-55-109-71-59-67-57-68(60-71)98-75-29-11-19-37-83(75)102(116-112-98,84-38-20-12-30-76(84)98)90-52-48-64-44-46-66-50-54-92(108-96(66)94(64)106-90)104-87-41-23-15-33-79(87)100(114-118-104,80-34-16-24-42-88(80)104)70-58-69(61-72(62-70)110-56-26-8-6-4-2)99-77-31-13-21-39-85(77)103(117-113-99,86-40-22-14-32-78(86)99)91-53-49-65-45-43-63-47-51-89(105-93(63)95(65)107-91)101-81-35-17-9-27-73(81)97(67,111-115-101)74-28-10-18-36-82(74)101/h9-24,27-54,57-62H,3-8,25-26,55-56H2,1-2H3
InChIKeyRQVMZPKYYVQVNS-UHFFFAOYSA-N
XLogP21.55
TPSA143.86 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001541.77
LogP ≤ 521.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 122215750?
The IUPAC name of CID 122215750 (CID 122215750) is not available.
What is the SMILES notation for CID 122215750?
The canonical SMILES for CID 122215750 is CCCCCCOc1cc2cc(c1)C13OOC(c4ccc5ccc6ccc(nc6c5n4)C45OOC(c6cc(OCCCCCC)cc(c6)C67OOC(c8ccc9ccc%10ccc(nc%10c9n8)C89OOC2(c2ccccc28)c2ccccc29)(c2ccccc26)c2ccccc27)(c2ccccc24)c2ccccc25)(c2ccccc21)c1ccccc13.
What is the InChIKey of CID 122215750?
The InChIKey is RQVMZPKYYVQVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H76N4O10/c1-3-5-7-25-55-109-71-59-67-57-68(60-71)98-75-29-11-19-37-83(75)102(116-112-98,84-38-20-12-30-76(84)98)90-52-48-64-44-46-66-50-54-92(108-96(66)94(64)106-90)104-87-41-23-15-33-79(87)100(114-118-104,80-34-16-24-42-88(80)104)70-58-69(61-72(62-70)110-56-26-8-6-4-2)99-77-31-13-21-39-85(77)103(117-113-99,86-40-22-14-32-78(86)99)91-53-49-65-45-43-63-47-51-89(105-93(63)95(65)107-91)101-81-35-17-9-27-73(81)97(67,111-115-101)74-28-10-18-36-82(74)101/h9-24,27-54,57-62H,3-8,25-26,55-56H2,1-2H3.
What are the key properties of CID 122215750?
CID 122215750 has a molecular weight of 1541.77 g/mol, XLogP of 21.55, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 122215750 is sourced from PubChem (CID 122215750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).