CID 171578879

C78H60N4O — CID 171578879

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-c5ccc(-c7ccc8c(c7)C7(C)c9ccccc9C9(C)c%10ccccc%10C8(C)C97C)cc5-6)c4)cc32)c1
InChIInChI=1S/C78H60N4O/c1-74(2,3)50-40-41-79-72(44-50)82-68-32-17-12-26-58(68)60-38-36-53(46-71(60)82)83-52-21-18-20-51(45-52)80-47-81-70-43-49(34-37-59(70)56-24-10-8-22-54(56)55-23-9-11-25-57(55)61-27-19-33-69(80)73(61)81)48-35-39-66-67(42-48)77(6)65-31-16-15-30-64(65)75(4)62-28-13-14-29-63(62)76(66,5)78(75,77)7/h8-46H,1-7H3
InChIKeyPIEYJILMKVVERV-UHFFFAOYSA-N
MW1069.36 g/mol
LogP18.54
Rot. Bonds5

About CID 171578879

CID 171578879 (PubChem CID 171578879) has the molecular formula C78H60N4O and a molecular weight of 1069.36 g/mol.

Molecular Properties

Compound NameCID 171578879
PubChem CID171578879
Molecular FormulaC78H60N4O
Molecular Weight1069.36 g/mol
Exact Mass1068.48
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-c5ccc(-c7ccc8c(c7)C7(C)c9ccccc9C9(C)c%10ccccc%10C8(C)C97C)cc5-6)c4)cc32)c1
InChIInChI=1S/C78H60N4O/c1-74(2,3)50-40-41-79-72(44-50)82-68-32-17-12-26-58(68)60-38-36-53(46-71(60)82)83-52-21-18-20-51(45-52)80-47-81-70-43-49(34-37-59(70)56-24-10-8-22-54(56)55-23-9-11-25-57(55)61-27-19-33-69(80)73(61)81)48-35-39-66-67(42-48)77(6)65-31-16-15-30-64(65)75(4)62-28-13-14-29-63(62)76(66,5)78(75,77)7/h8-46H,1-7H3
InChIKeyPIEYJILMKVVERV-UHFFFAOYSA-N
XLogP18.54
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.36
LogP ≤ 518.54
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

CID 177303491
CID 177303491
CID 177303419
CID 177303419
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-(1,8,15,22-tetramethyl-4-octacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2(7),3,5,9,11,13,16,18,20,23,25,27-dodecaenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 171578728
CID 168743623
CID 168743623
CID 169322637
CID 169322637
CID 171047234
CID 171047234
CID 171731765
CID 171731765
CID 164733886
CID 164733886
CID 164734024
CID 164734024
CID 171046870
CID 171046870
CID 171731630
CID 171731630
CID 171046525
CID 171046525

Frequently Asked Questions

What is the IUPAC name of CID 171578879?
The IUPAC name of CID 171578879 (CID 171578879) is not available.
What is the SMILES notation for CID 171578879?
The canonical SMILES for CID 171578879 is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-c5ccc(-c7ccc8c(c7)C7(C)c9ccccc9C9(C)c%10ccccc%10C8(C)C97C)cc5-6)c4)cc32)c1.
What is the InChIKey of CID 171578879?
The InChIKey is PIEYJILMKVVERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H60N4O/c1-74(2,3)50-40-41-79-72(44-50)82-68-32-17-12-26-58(68)60-38-36-53(46-71(60)82)83-52-21-18-20-51(45-52)80-47-81-70-43-49(34-37-59(70)56-24-10-8-22-54(56)55-23-9-11-25-57(55)61-27-19-33-69(80)73(61)81)48-35-39-66-67(42-48)77(6)65-31-16-15-30-64(65)75(4)62-28-13-14-29-63(62)76(66,5)78(75,77)7/h8-46H,1-7H3.
What are the key properties of CID 171578879?
CID 171578879 has a molecular weight of 1069.36 g/mol, XLogP of 18.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171578879 is sourced from PubChem (CID 171578879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).