CID 171047996

C88H56N4O4 — CID 171047996

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cc(-c8ccc9oc%10ccccc%10c9c8)cc75)-c5ccccc5-c5ccc(-c7ccc8oc9ccccc9c8c7)cc5-c5cccc(-c7ccc8oc9ccccc9c8c7)c5-6)c4)cc32)c1
InChIInChI=1S/C88H56N4O4/c1-88(2,3)57-40-41-89-85(48-57)92-76-26-10-6-20-65(76)66-36-34-60(50-77(66)92)93-59-17-14-16-58(49-59)90-51-91-86-61(55-33-39-84-74(45-55)69-23-9-13-29-81(69)96-84)24-15-25-70(86)71-42-52(53-31-37-82-72(43-53)67-21-7-11-27-79(67)94-82)30-35-64(71)62-18-4-5-19-63(62)75-46-56(47-78(90)87(75)91)54-32-38-83-73(44-54)68-22-8-12-28-80(68)95-83/h4-50H,1-3H3
InChIKeyJVNSHIRCYOUBNM-UHFFFAOYSA-N
MW1233.44 g/mol
LogP23.30
Rot. Bonds7

About CID 171047996

CID 171047996 (PubChem CID 171047996) has the molecular formula C88H56N4O4 and a molecular weight of 1233.44 g/mol.

Molecular Properties

Compound NameCID 171047996
PubChem CID171047996
Molecular FormulaC88H56N4O4
Molecular Weight1233.44 g/mol
Exact Mass1232.43
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cc(-c8ccc9oc%10ccccc%10c9c8)cc75)-c5ccccc5-c5ccc(-c7ccc8oc9ccccc9c8c7)cc5-c5cccc(-c7ccc8oc9ccccc9c8c7)c5-6)c4)cc32)c1
InChIInChI=1S/C88H56N4O4/c1-88(2,3)57-40-41-89-85(48-57)92-76-26-10-6-20-65(76)66-36-34-60(50-77(66)92)93-59-17-14-16-58(49-59)90-51-91-86-61(55-33-39-84-74(45-55)69-23-9-13-29-81(69)96-84)24-15-25-70(86)71-42-52(53-31-37-82-72(43-53)67-21-7-11-27-79(67)94-82)30-35-64(71)62-18-4-5-19-63(62)75-46-56(47-78(90)87(75)91)54-32-38-83-73(44-54)68-22-8-12-28-80(68)95-83/h4-50H,1-3H3
InChIKeyJVNSHIRCYOUBNM-UHFFFAOYSA-N
XLogP23.30
TPSA75.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001233.44
LogP ≤ 523.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 171046882
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CID 171046447
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CID 168782306
CID 171046646
CID 171046646
CID 171046850
CID 171046850
CID 171047668
CID 171047668
CID 171046756
CID 171046756
CID 171048092
CID 171048092
CID 171047548
CID 171047548
CID 171047390
CID 171047390
CID 171046507
CID 171046507
CID 171047924
CID 171047924

Frequently Asked Questions

What is the IUPAC name of CID 171047996?
The IUPAC name of CID 171047996 (CID 171047996) is not available.
What is the SMILES notation for CID 171047996?
The canonical SMILES for CID 171047996 is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cc(-c8ccc9oc%10ccccc%10c9c8)cc75)-c5ccccc5-c5ccc(-c7ccc8oc9ccccc9c8c7)cc5-c5cccc(-c7ccc8oc9ccccc9c8c7)c5-6)c4)cc32)c1.
What is the InChIKey of CID 171047996?
The InChIKey is JVNSHIRCYOUBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H56N4O4/c1-88(2,3)57-40-41-89-85(48-57)92-76-26-10-6-20-65(76)66-36-34-60(50-77(66)92)93-59-17-14-16-58(49-59)90-51-91-86-61(55-33-39-84-74(45-55)69-23-9-13-29-81(69)96-84)24-15-25-70(86)71-42-52(53-31-37-82-72(43-53)67-21-7-11-27-79(67)94-82)30-35-64(71)62-18-4-5-19-63(62)75-46-56(47-78(90)87(75)91)54-32-38-83-73(44-54)68-22-8-12-28-80(68)95-83/h4-50H,1-3H3.
What are the key properties of CID 171047996?
CID 171047996 has a molecular weight of 1233.44 g/mol, XLogP of 23.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047996 is sourced from PubChem (CID 171047996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).