CID 171048092

C84H65N5O2 — CID 171048092

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cc(-c8ccc9oc%10ccccc%10c9c8)cc75)-c5ccccc5-c5cc7c(cc5-c5cccc(-n8c9ccccc9c9ccccc98)c5-6)C(C)(C)CCC7(C)C)c4)cc32)c1
InChIInChI=1S/C84H65N5O2/c1-82(2,3)53-38-41-85-79(45-53)89-73-31-16-12-26-61(73)62-36-35-56(47-75(62)89)90-55-21-18-20-54(46-55)86-50-87-80-64(28-19-32-74(80)88-71-29-14-10-24-59(71)60-25-11-15-30-72(60)88)66-49-70-69(83(4,5)39-40-84(70,6)7)48-65(66)57-22-8-9-23-58(57)68-43-52(44-76(86)81(68)87)51-34-37-78-67(42-51)63-27-13-17-33-77(63)91-78/h8-38,41-49H,39-40H2,1-7H3
InChIKeyNFOWQKWWPVMODS-UHFFFAOYSA-N
MW1176.48 g/mol
LogP21.62
Rot. Bonds6

About CID 171048092

CID 171048092 (PubChem CID 171048092) has the molecular formula C84H65N5O2 and a molecular weight of 1176.48 g/mol.

Molecular Properties

Compound NameCID 171048092
PubChem CID171048092
Molecular FormulaC84H65N5O2
Molecular Weight1176.48 g/mol
Exact Mass1175.51
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cc(-c8ccc9oc%10ccccc%10c9c8)cc75)-c5ccccc5-c5cc7c(cc5-c5cccc(-n8c9ccccc9c9ccccc98)c5-6)C(C)(C)CCC7(C)C)c4)cc32)c1
InChIInChI=1S/C84H65N5O2/c1-82(2,3)53-38-41-85-79(45-53)89-73-31-16-12-26-61(73)62-36-35-56(47-75(62)89)90-55-21-18-20-54(46-55)86-50-87-80-64(28-19-32-74(80)88-71-29-14-10-24-59(71)60-25-11-15-30-72(60)88)66-49-70-69(83(4,5)39-40-84(70,6)7)48-65(66)57-22-8-9-23-58(57)68-43-52(44-76(86)81(68)87)51-34-37-78-67(42-51)63-27-13-17-33-77(63)91-78/h8-38,41-49H,39-40H2,1-7H3
InChIKeyNFOWQKWWPVMODS-UHFFFAOYSA-N
XLogP21.62
TPSA53.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001176.48
LogP ≤ 521.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

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CID 171048091
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CID 168782306
CID 171047896
CID 171047896
CID 171046447
CID 171046447
CID 171048196
CID 171048196
CID 171047924
CID 171047924
CID 171046507
CID 171046507
CID 171046756
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CID 171731765
CID 171731765

Frequently Asked Questions

What is the IUPAC name of CID 171048092?
The IUPAC name of CID 171048092 (CID 171048092) is not available.
What is the SMILES notation for CID 171048092?
The canonical SMILES for CID 171048092 is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cc(-c8ccc9oc%10ccccc%10c9c8)cc75)-c5ccccc5-c5cc7c(cc5-c5cccc(-n8c9ccccc9c9ccccc98)c5-6)C(C)(C)CCC7(C)C)c4)cc32)c1.
What is the InChIKey of CID 171048092?
The InChIKey is NFOWQKWWPVMODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H65N5O2/c1-82(2,3)53-38-41-85-79(45-53)89-73-31-16-12-26-61(73)62-36-35-56(47-75(62)89)90-55-21-18-20-54(46-55)86-50-87-80-64(28-19-32-74(80)88-71-29-14-10-24-59(71)60-25-11-15-30-72(60)88)66-49-70-69(83(4,5)39-40-84(70,6)7)48-65(66)57-22-8-9-23-58(57)68-43-52(44-76(86)81(68)87)51-34-37-78-67(42-51)63-27-13-17-33-77(63)91-78/h8-38,41-49H,39-40H2,1-7H3.
What are the key properties of CID 171048092?
CID 171048092 has a molecular weight of 1176.48 g/mol, XLogP of 21.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171048092 is sourced from PubChem (CID 171048092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).