CID 89408332

C105H105F6N9O — CID 89408332

IUPAC—
SMILESCCCC12CC(C)(C)CC(CCC)(CC(C)(C)C1)C21c2cc(-c3ncc(C)o3)ccc2-c2nc3c(nc21)-c1ccc(-c2nnc4c5cc6c7ccccc7n7c(-c8ccc9c(c8)C(C)(C(F)(F)F)c8cc%10c(cc8-9)C(C)(C(F)(F)F)c8cc(C)ccc8-%10)nnc7c6cc5c5ccccc5n24)cc1C31C2(CCC)CC(C)(C)CC1(CCC)CC(C)(C)C2
InChIInChI=1S/C105H105F6N9O/c1-17-37-98-50-92(7,8)52-99(38-18-2,53-93(9,10)51-98)102(98)79-43-61(31-35-67(79)83-85(102)114-84-68-36-32-62(91-112-49-59(6)121-91)44-80(68)103(86(84)113-83)100(39-19-3)54-94(11,12)56-101(103,40-20-4)57-95(13,14)55-100)88-116-118-90-74-46-69-65-25-21-23-27-81(65)119-87(115-117-89(119)73(69)45-70(74)66-26-22-24-28-82(66)120(88)90)60-30-34-64-72-48-77-71(47-78(72)97(16,76(64)42-60)105(109,110)111)63-33-29-58(5)41-75(63)96(77,15)104(106,107)108/h21-36,41-49H,17-20,37-40,50-57H2,1-16H3
InChIKeyIGELVYPTRDOWIG-UHFFFAOYSA-N
MW1623.04 g/mol
LogP28.44
Rot. Bonds11

About CID 89408332

CID 89408332 (PubChem CID 89408332) has the molecular formula C105H105F6N9O and a molecular weight of 1623.04 g/mol.

Molecular Properties

Compound NameCID 89408332
PubChem CID89408332
Molecular FormulaC105H105F6N9O
Molecular Weight1623.04 g/mol
Exact Mass1621.83
IUPAC Name—
SMILESCCCC12CC(C)(C)CC(CCC)(CC(C)(C)C1)C21c2cc(-c3ncc(C)o3)ccc2-c2nc3c(nc21)-c1ccc(-c2nnc4c5cc6c7ccccc7n7c(-c8ccc9c(c8)C(C)(C(F)(F)F)c8cc%10c(cc8-9)C(C)(C(F)(F)F)c8cc(C)ccc8-%10)nnc7c6cc5c5ccccc5n24)cc1C31C2(CCC)CC(C)(C)CC1(CCC)CC(C)(C)C2
InChIInChI=1S/C105H105F6N9O/c1-17-37-98-50-92(7,8)52-99(38-18-2,53-93(9,10)51-98)102(98)79-43-61(31-35-67(79)83-85(102)114-84-68-36-32-62(91-112-49-59(6)121-91)44-80(68)103(86(84)113-83)100(39-19-3)54-94(11,12)56-101(103,40-20-4)57-95(13,14)55-100)88-116-118-90-74-46-69-65-25-21-23-27-81(65)119-87(115-117-89(119)73(69)45-70(74)66-26-22-24-28-82(66)120(88)90)60-30-34-64-72-48-77-71(47-78(72)97(16,76(64)42-60)105(109,110)111)63-33-29-58(5)41-75(63)96(77,15)104(106,107)108/h21-36,41-49H,17-20,37-40,50-57H2,1-16H3
InChIKeyIGELVYPTRDOWIG-UHFFFAOYSA-N
XLogP28.44
TPSA112.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001623.04
LogP ≤ 528.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 89408332?
The IUPAC name of CID 89408332 (CID 89408332) is not available.
What is the SMILES notation for CID 89408332?
The canonical SMILES for CID 89408332 is CCCC12CC(C)(C)CC(CCC)(CC(C)(C)C1)C21c2cc(-c3ncc(C)o3)ccc2-c2nc3c(nc21)-c1ccc(-c2nnc4c5cc6c7ccccc7n7c(-c8ccc9c(c8)C(C)(C(F)(F)F)c8cc%10c(cc8-9)C(C)(C(F)(F)F)c8cc(C)ccc8-%10)nnc7c6cc5c5ccccc5n24)cc1C31C2(CCC)CC(C)(C)CC1(CCC)CC(C)(C)C2.
What is the InChIKey of CID 89408332?
The InChIKey is IGELVYPTRDOWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H105F6N9O/c1-17-37-98-50-92(7,8)52-99(38-18-2,53-93(9,10)51-98)102(98)79-43-61(31-35-67(79)83-85(102)114-84-68-36-32-62(91-112-49-59(6)121-91)44-80(68)103(86(84)113-83)100(39-19-3)54-94(11,12)56-101(103,40-20-4)57-95(13,14)55-100)88-116-118-90-74-46-69-65-25-21-23-27-81(65)119-87(115-117-89(119)73(69)45-70(74)66-26-22-24-28-82(66)120(88)90)60-30-34-64-72-48-77-71(47-78(72)97(16,76(64)42-60)105(109,110)111)63-33-29-58(5)41-75(63)96(77,15)104(106,107)108/h21-36,41-49H,17-20,37-40,50-57H2,1-16H3.
What are the key properties of CID 89408332?
CID 89408332 has a molecular weight of 1623.04 g/mol, XLogP of 28.44, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89408332 is sourced from PubChem (CID 89408332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).