CID 171731630

C78H64N4O — CID 171731630

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5cc7c(cc5-c5cccc(-c8cc(-c9ccccc9)cc(-c9ccccc9)c8)c5-6)C(C)(C)CCC7(C)C)c4)cc32)c1
InChIInChI=1S/C78H64N4O/c1-76(2,3)55-37-40-79-73(44-55)82-70-33-17-16-29-62(70)63-36-35-58(46-72(63)82)83-57-26-18-25-56(45-57)80-49-81-74-59(54-42-52(50-21-10-8-11-22-50)41-53(43-54)51-23-12-9-13-24-51)30-19-31-65(74)67-48-69-68(77(4,5)38-39-78(69,6)7)47-66(67)61-28-15-14-27-60(61)64-32-20-34-71(80)75(64)81/h8-37,40-48H,38-39H2,1-7H3
InChIKeyGZGNASNJXNAHRE-UHFFFAOYSA-N
MW1073.40 g/mol
LogP19.95
Rot. Bonds7

About CID 171731630

CID 171731630 (PubChem CID 171731630) has the molecular formula C78H64N4O and a molecular weight of 1073.40 g/mol.

Molecular Properties

Compound NameCID 171731630
PubChem CID171731630
Molecular FormulaC78H64N4O
Molecular Weight1073.40 g/mol
Exact Mass1072.51
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5cc7c(cc5-c5cccc(-c8cc(-c9ccccc9)cc(-c9ccccc9)c8)c5-6)C(C)(C)CCC7(C)C)c4)cc32)c1
InChIInChI=1S/C78H64N4O/c1-76(2,3)55-37-40-79-73(44-55)82-70-33-17-16-29-62(70)63-36-35-58(46-72(63)82)83-57-26-18-25-56(45-57)80-49-81-74-59(54-42-52(50-21-10-8-11-22-50)41-53(43-54)51-23-12-9-13-24-51)30-19-31-65(74)67-48-69-68(77(4,5)38-39-78(69,6)7)47-66(67)61-28-15-14-27-60(61)64-32-20-34-71(80)75(64)81/h8-37,40-48H,38-39H2,1-7H3
InChIKeyGZGNASNJXNAHRE-UHFFFAOYSA-N
XLogP19.95
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.40
LogP ≤ 519.95
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 171048224
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CID 164734024
CID 164734024
CID 171436483
CID 171436483
CID 171048092
CID 171048092
CID 171046778
CID 171046778
CID 171046722
CID 171046722
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(23,23,26,26-tetramethyl-3-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8,10,12,14,16,18,20,22(27)-dodecaenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 176596484
CID 171047234
CID 171047234
CID 171047708
CID 171047708

Frequently Asked Questions

What is the IUPAC name of CID 171731630?
The IUPAC name of CID 171731630 (CID 171731630) is not available.
What is the SMILES notation for CID 171731630?
The canonical SMILES for CID 171731630 is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5cc7c(cc5-c5cccc(-c8cc(-c9ccccc9)cc(-c9ccccc9)c8)c5-6)C(C)(C)CCC7(C)C)c4)cc32)c1.
What is the InChIKey of CID 171731630?
The InChIKey is GZGNASNJXNAHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H64N4O/c1-76(2,3)55-37-40-79-73(44-55)82-70-33-17-16-29-62(70)63-36-35-58(46-72(63)82)83-57-26-18-25-56(45-57)80-49-81-74-59(54-42-52(50-21-10-8-11-22-50)41-53(43-54)51-23-12-9-13-24-51)30-19-31-65(74)67-48-69-68(77(4,5)38-39-78(69,6)7)47-66(67)61-28-15-14-27-60(61)64-32-20-34-71(80)75(64)81/h8-37,40-48H,38-39H2,1-7H3.
What are the key properties of CID 171731630?
CID 171731630 has a molecular weight of 1073.40 g/mol, XLogP of 19.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171731630 is sourced from PubChem (CID 171731630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).