CID 89408710

C105H99F12N9O — CID 89408710

IUPAC—
SMILESCCCC12CC(C)(C)CC(CCC)(CC(C)(C)C1)C21c2cc(-c3ncc(C)o3)ccc2-c2nc3c(nc21)-c1ccc(-c2nnc4c5cc6c7ccccc7n7c(-c8ccc9c(c8)C(C(F)(F)F)(C(F)(F)F)c8cc%10c(cc8-9)C(C(F)(F)F)(C(F)(F)F)c8cc(C)ccc8-%10)nnc7c6cc5c5ccccc5n24)cc1C31C2(CCC)CC(C)(C)CC1(CCC)CC(C)(C)C2
InChIInChI=1S/C105H99F12N9O/c1-15-35-94-48-90(7,8)50-95(36-16-2,51-91(9,10)49-94)100(94)75-41-59(29-33-65(75)81-83(100)120-82-66-34-30-60(89-118-47-57(6)127-89)42-76(66)101(84(82)119-81)96(37-17-3)52-92(11,12)54-97(101,38-18-4)55-93(13,14)53-96)86-122-124-88-72-44-67-63-23-19-21-25-79(63)125-85(121-123-87(125)71(67)43-68(72)64-24-20-22-26-80(64)126(86)88)58-28-32-62-70-46-77-69(45-78(70)99(74(62)40-58,104(112,113)114)105(115,116)117)61-31-27-56(5)39-73(61)98(77,102(106,107)108)103(109,110)111/h19-34,39-47H,15-18,35-38,48-55H2,1-14H3
InChIKeyBBRFAJVYTPURCZ-UHFFFAOYSA-N
MW1730.98 g/mol
LogP29.52
Rot. Bonds11

About CID 89408710

CID 89408710 (PubChem CID 89408710) has the molecular formula C105H99F12N9O and a molecular weight of 1730.98 g/mol.

Molecular Properties

Compound NameCID 89408710
PubChem CID89408710
Molecular FormulaC105H99F12N9O
Molecular Weight1730.98 g/mol
Exact Mass1729.78
IUPAC Name—
SMILESCCCC12CC(C)(C)CC(CCC)(CC(C)(C)C1)C21c2cc(-c3ncc(C)o3)ccc2-c2nc3c(nc21)-c1ccc(-c2nnc4c5cc6c7ccccc7n7c(-c8ccc9c(c8)C(C(F)(F)F)(C(F)(F)F)c8cc%10c(cc8-9)C(C(F)(F)F)(C(F)(F)F)c8cc(C)ccc8-%10)nnc7c6cc5c5ccccc5n24)cc1C31C2(CCC)CC(C)(C)CC1(CCC)CC(C)(C)C2
InChIInChI=1S/C105H99F12N9O/c1-15-35-94-48-90(7,8)50-95(36-16-2,51-91(9,10)49-94)100(94)75-41-59(29-33-65(75)81-83(100)120-82-66-34-30-60(89-118-47-57(6)127-89)42-76(66)101(84(82)119-81)96(37-17-3)52-92(11,12)54-97(101,38-18-4)55-93(13,14)53-96)86-122-124-88-72-44-67-63-23-19-21-25-79(63)125-85(121-123-87(125)71(67)43-68(72)64-24-20-22-26-80(64)126(86)88)58-28-32-62-70-46-77-69(45-78(70)99(74(62)40-58,104(112,113)114)105(115,116)117)61-31-27-56(5)39-73(61)98(77,102(106,107)108)103(109,110)111/h19-34,39-47H,15-18,35-38,48-55H2,1-14H3
InChIKeyBBRFAJVYTPURCZ-UHFFFAOYSA-N
XLogP29.52
TPSA112.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms127
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001730.98
LogP ≤ 529.52
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'}

Analyze CID 89408710 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 89408710?
The IUPAC name of CID 89408710 (CID 89408710) is not available.
What is the SMILES notation for CID 89408710?
The canonical SMILES for CID 89408710 is CCCC12CC(C)(C)CC(CCC)(CC(C)(C)C1)C21c2cc(-c3ncc(C)o3)ccc2-c2nc3c(nc21)-c1ccc(-c2nnc4c5cc6c7ccccc7n7c(-c8ccc9c(c8)C(C(F)(F)F)(C(F)(F)F)c8cc%10c(cc8-9)C(C(F)(F)F)(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 89408710?
The InChIKey is BBRFAJVYTPURCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H99F12N9O/c1-15-35-94-48-90(7,8)50-95(36-16-2,51-91(9,10)49-94)100(94)75-41-59(29-33-65(75)81-83(100)120-82-66-34-30-60(89-118-47-57(6)127-89)42-76(66)101(84(82)119-81)96(37-17-3)52-92(11,12)54-97(101,38-18-4)55-93(13,14)53-96)86-122-124-88-72-44-67-63-23-19-21-25-79(63)125-85(121-123-87(125)71(67)43-68(72)64-24-20-22-26-80(64)126(86)88)58-28-32-62-70-46-77-69(45-78(70)99(74(62)40-58,104(112,113)114)105(115,116)117)61-31-27-56(5)39-73(61)98(77,102(106,107)108)103(109,110)111/h19-34,39-47H,15-18,35-38,48-55H2,1-14H3.
What are the key properties of CID 89408710?
CID 89408710 has a molecular weight of 1730.98 g/mol, XLogP of 29.52, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89408710 is sourced from PubChem (CID 89408710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).