CID 89408333

C98H105N9O2 — CID 89408333

IUPAC—
SMILESC=C(CC)C(=O)Cc1ccc(-c2ccc(-c3cnc(-c4ccc5c(c4)C4(c6nc7c(nc6-5)C5(c6cc(-c8nnc9c%10cc%11c%12ccccc%12n%12c(C)nnc%12c%11cc%10c%10ccccc%10n89)ccc6-7)C6(CCC)CC(C)(C)CC5(CCC)CC(C)(C)C6)C5(CCC)CC(C)(C)CC4(CCC)CC(C)(C)C5)o3)cc2)cc1
InChIInChI=1S/C98H105N9O2/c1-16-41-93-51-89(8,9)53-94(42-17-2,54-90(10,11)52-93)97(93)75-46-65(85-103-105-87-74-49-71-67-25-21-23-27-77(67)106-60(7)102-104-86(106)73(71)48-72(74)68-26-22-24-28-78(68)107(85)87)37-39-69(75)81-83(97)101-82-70-40-38-66(88-99-50-80(109-88)64-35-33-63(34-36-64)62-31-29-61(30-32-62)45-79(108)59(6)20-5)47-76(70)98(84(82)100-81)95(43-18-3)55-91(12,13)57-96(98,44-19-4)58-92(14,15)56-95/h21-40,46-50H,6,16-20,41-45,51-58H2,1-5,7-15H3
InChIKeyUZVAWZKRIHEFPC-UHFFFAOYSA-N
MW1440.98 g/mol
LogP25.18
Rot. Bonds16

About CID 89408333

CID 89408333 (PubChem CID 89408333) has the molecular formula C98H105N9O2 and a molecular weight of 1440.98 g/mol.

Molecular Properties

Compound NameCID 89408333
PubChem CID89408333
Molecular FormulaC98H105N9O2
Molecular Weight1440.98 g/mol
Exact Mass1439.84
IUPAC Name—
SMILESC=C(CC)C(=O)Cc1ccc(-c2ccc(-c3cnc(-c4ccc5c(c4)C4(c6nc7c(nc6-5)C5(c6cc(-c8nnc9c%10cc%11c%12ccccc%12n%12c(C)nnc%12c%11cc%10c%10ccccc%10n89)ccc6-7)C6(CCC)CC(C)(C)CC5(CCC)CC(C)(C)C6)C5(CCC)CC(C)(C)CC4(CCC)CC(C)(C)C5)o3)cc2)cc1
InChIInChI=1S/C98H105N9O2/c1-16-41-93-51-89(8,9)53-94(42-17-2,54-90(10,11)52-93)97(93)75-46-65(85-103-105-87-74-49-71-67-25-21-23-27-77(67)106-60(7)102-104-86(106)73(71)48-72(74)68-26-22-24-28-78(68)107(85)87)37-39-69(75)81-83(97)101-82-70-40-38-66(88-99-50-80(109-88)64-35-33-63(34-36-64)62-31-29-61(30-32-62)45-79(108)59(6)20-5)47-76(70)98(84(82)100-81)95(43-18-3)55-91(12,13)57-96(98,44-19-4)58-92(14,15)56-95/h21-40,46-50H,6,16-20,41-45,51-58H2,1-5,7-15H3
InChIKeyUZVAWZKRIHEFPC-UHFFFAOYSA-N
XLogP25.18
TPSA129.26 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001440.98
LogP ≤ 525.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89408333?
The IUPAC name of CID 89408333 (CID 89408333) is not available.
What is the SMILES notation for CID 89408333?
The canonical SMILES for CID 89408333 is C=C(CC)C(=O)Cc1ccc(-c2ccc(-c3cnc(-c4ccc5c(c4)C4(c6nc7c(nc6-5)C5(c6cc(-c8nnc9c%10cc%11c%12ccccc%12n%12c(C)nnc%12c%11cc%10c%10ccccc%10n89)ccc6-7)C6(CCC)CC(C)(C)CC5(CCC)CC(C)(C)C6)C5(CCC)CC(C)(C)CC4(CCC)CC(C)(C)C5)o3)cc2)cc1.
What is the InChIKey of CID 89408333?
The InChIKey is UZVAWZKRIHEFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H105N9O2/c1-16-41-93-51-89(8,9)53-94(42-17-2,54-90(10,11)52-93)97(93)75-46-65(85-103-105-87-74-49-71-67-25-21-23-27-77(67)106-60(7)102-104-86(106)73(71)48-72(74)68-26-22-24-28-78(68)107(85)87)37-39-69(75)81-83(97)101-82-70-40-38-66(88-99-50-80(109-88)64-35-33-63(34-36-64)62-31-29-61(30-32-62)45-79(108)59(6)20-5)47-76(70)98(84(82)100-81)95(43-18-3)55-91(12,13)57-96(98,44-19-4)58-92(14,15)56-95/h21-40,46-50H,6,16-20,41-45,51-58H2,1-5,7-15H3.
What are the key properties of CID 89408333?
CID 89408333 has a molecular weight of 1440.98 g/mol, XLogP of 25.18, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89408333 is sourced from PubChem (CID 89408333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).