CID 169033837

C59H41FN4O2 — CID 169033837

IUPAC—
SMILESCc1cc2oc3c(-n4[c-][n+]5c6c(cccc64)-c4ccccc4-c4ccccc4-c4ccccc4-5)cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc3c2cc1F
InChIInChI=1S/C59H41FN4O2/c1-35-28-55-47(33-49(35)60)48-30-38(65-37-24-25-45-44-19-10-12-22-51(44)64(53(45)31-37)56-29-36(26-27-61-56)59(2,3)4)32-54(58(48)66-55)62-34-63-50-21-11-9-18-43(50)41-16-7-5-14-39(41)40-15-6-8-17-42(40)46-20-13-23-52(62)57(46)63/h5-33H,1-4H3
InChIKeyHHZUQLFZMZMQTE-UHFFFAOYSA-N
MW857.00 g/mol
LogP14.95
Rot. Bonds4

About CID 169033837

CID 169033837 (PubChem CID 169033837) has the molecular formula C59H41FN4O2 and a molecular weight of 857.00 g/mol.

Molecular Properties

Compound NameCID 169033837
PubChem CID169033837
Molecular FormulaC59H41FN4O2
Molecular Weight857.00 g/mol
Exact Mass856.32
IUPAC Name—
SMILESCc1cc2oc3c(-n4[c-][n+]5c6c(cccc64)-c4ccccc4-c4ccccc4-c4ccccc4-5)cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc3c2cc1F
InChIInChI=1S/C59H41FN4O2/c1-35-28-55-47(33-49(35)60)48-30-38(65-37-24-25-45-44-19-10-12-22-51(44)64(53(45)31-37)56-29-36(26-27-61-56)59(2,3)4)32-54(58(48)66-55)62-34-63-50-21-11-9-18-43(50)41-16-7-5-14-39(41)40-15-6-8-17-42(40)46-20-13-23-52(62)57(46)63/h5-33H,1-4H3
InChIKeyHHZUQLFZMZMQTE-UHFFFAOYSA-N
XLogP14.95
TPSA49.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.00
LogP ≤ 514.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 169033837?
The IUPAC name of CID 169033837 (CID 169033837) is not available.
What is the SMILES notation for CID 169033837?
The canonical SMILES for CID 169033837 is Cc1cc2oc3c(-n4[c-][n+]5c6c(cccc64)-c4ccccc4-c4ccccc4-c4ccccc4-5)cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc3c2cc1F.
What is the InChIKey of CID 169033837?
The InChIKey is HHZUQLFZMZMQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H41FN4O2/c1-35-28-55-47(33-49(35)60)48-30-38(65-37-24-25-45-44-19-10-12-22-51(44)64(53(45)31-37)56-29-36(26-27-61-56)59(2,3)4)32-54(58(48)66-55)62-34-63-50-21-11-9-18-43(50)41-16-7-5-14-39(41)40-15-6-8-17-42(40)46-20-13-23-52(62)57(46)63/h5-33H,1-4H3.
What are the key properties of CID 169033837?
CID 169033837 has a molecular weight of 857.00 g/mol, XLogP of 14.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169033837 is sourced from PubChem (CID 169033837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).