CID 177303491

C77H52N4O — CID 177303491

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5cccc(-c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7ccccc7-8)c5-c5ccccc5-6)c4)cc32)c1
InChIInChI=1S/C77H52N4O/c1-76(2,3)49-41-42-78-73(44-49)81-70-35-15-9-26-60(70)61-40-38-52(46-72(61)81)82-51-20-16-19-50(45-51)79-47-80-69-34-14-10-27-64(69)74-53(28-17-29-62(74)54-21-4-5-22-55(54)63-30-18-36-71(79)75(63)80)48-37-39-59-58-25-8-13-33-67(58)77(68(59)43-48)65-31-11-6-23-56(65)57-24-7-12-32-66(57)77/h4-46H,1-3H3
InChIKeyZPUIOIUGIKSDJR-UHFFFAOYSA-N
MW1049.29 g/mol
LogP18.61
Rot. Bonds5

About CID 177303491

CID 177303491 (PubChem CID 177303491) has the molecular formula C77H52N4O and a molecular weight of 1049.29 g/mol.

Molecular Properties

Compound NameCID 177303491
PubChem CID177303491
Molecular FormulaC77H52N4O
Molecular Weight1049.29 g/mol
Exact Mass1048.41
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5cccc(-c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7ccccc7-8)c5-c5ccccc5-6)c4)cc32)c1
InChIInChI=1S/C77H52N4O/c1-76(2,3)49-41-42-78-73(44-49)81-70-35-15-9-26-60(70)61-40-38-52(46-72(61)81)82-51-20-16-19-50(45-51)79-47-80-69-34-14-10-27-64(69)74-53(28-17-29-62(74)54-21-4-5-22-55(54)63-30-18-36-71(79)75(63)80)48-37-39-59-58-25-8-13-33-67(58)77(68(59)43-48)65-31-11-6-23-56(65)57-24-7-12-32-66(57)77/h4-46H,1-3H3
InChIKeyZPUIOIUGIKSDJR-UHFFFAOYSA-N
XLogP18.61
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.29
LogP ≤ 518.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 171047918
CID 171047918
CID 171047250
CID 171047250
CID 164733886
CID 164733886
CID 164734024
CID 164734024
CID 171047234
CID 171047234
CID 171046870
CID 171046870
CID 171731765
CID 171731765
CID 171046525
CID 171046525

Frequently Asked Questions

What is the IUPAC name of CID 177303491?
The IUPAC name of CID 177303491 (CID 177303491) is not available.
What is the SMILES notation for CID 177303491?
The canonical SMILES for CID 177303491 is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5cccc(-c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7ccccc7-8)c5-c5ccccc5-6)c4)cc32)c1.
What is the InChIKey of CID 177303491?
The InChIKey is ZPUIOIUGIKSDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H52N4O/c1-76(2,3)49-41-42-78-73(44-49)81-70-35-15-9-26-60(70)61-40-38-52(46-72(61)81)82-51-20-16-19-50(45-51)79-47-80-69-34-14-10-27-64(69)74-53(28-17-29-62(74)54-21-4-5-22-55(54)63-30-18-36-71(79)75(63)80)48-37-39-59-58-25-8-13-33-67(58)77(68(59)43-48)65-31-11-6-23-56(65)57-24-7-12-32-66(57)77/h4-46H,1-3H3.
What are the key properties of CID 177303491?
CID 177303491 has a molecular weight of 1049.29 g/mol, XLogP of 18.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177303491 is sourced from PubChem (CID 177303491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).