CID 171046642

C72H62N4O — CID 171046642

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc(c42)-c2c([2H])c([2H])c([2H])c([2H])c2-c2c([2H])c([2H])c([2H])c([2H])c2-3)c([2H])c1[2H]
InChIInChI=1S/C72H62N4O/c1-70(2,3)49-35-36-73-67(42-49)76-64-32-18-17-29-60(64)61-34-33-54(44-65(61)76)77-53-24-19-23-52(43-53)74-45-75-68-55(46-21-11-10-12-22-46)30-20-31-62(68)58-27-15-13-25-56(58)57-26-14-16-28-59(57)63-39-48(40-66(74)69(63)75)47-37-50(71(4,5)6)41-51(38-47)72(7,8)9/h10-44H,1-9H3/i10D,11D,12D,13D,14D,15D,16D,21D,22D,25D,26D,27D,28D
InChIKeyAYKMEQUGIDMEPV-ZIGGOBQBSA-N
MW1012.39 g/mol
LogP18.53
Rot. Bonds6

About CID 171046642

CID 171046642 (PubChem CID 171046642) has the molecular formula C72H62N4O and a molecular weight of 1012.39 g/mol.

Molecular Properties

Compound NameCID 171046642
PubChem CID171046642
Molecular FormulaC72H62N4O
Molecular Weight1012.39 g/mol
Exact Mass1011.57
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc(c42)-c2c([2H])c([2H])c([2H])c([2H])c2-c2c([2H])c([2H])c([2H])c([2H])c2-3)c([2H])c1[2H]
InChIInChI=1S/C72H62N4O/c1-70(2,3)49-35-36-73-67(42-49)76-64-32-18-17-29-60(64)61-34-33-54(44-65(61)76)77-53-24-19-23-52(43-53)74-45-75-68-55(46-21-11-10-12-22-46)30-20-31-62(68)58-27-15-13-25-56(58)57-26-14-16-28-59(57)63-39-48(40-66(74)69(63)75)47-37-50(71(4,5)6)41-51(38-47)72(7,8)9/h10-44H,1-9H3/i10D,11D,12D,13D,14D,15D,16D,21D,22D,25D,26D,27D,28D
InChIKeyAYKMEQUGIDMEPV-ZIGGOBQBSA-N
XLogP18.53
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.39
LogP ≤ 518.53
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 171046870
CID 171046870
CID 171046746
CID 171046746
CID 171048224
CID 171048224
CID 171047112
CID 171047112
CID 171046644
CID 171046644
CID 171046778
CID 171046778
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CID 171046447

Frequently Asked Questions

What is the IUPAC name of CID 171046642?
The IUPAC name of CID 171046642 (CID 171046642) is not available.
What is the SMILES notation for CID 171046642?
The canonical SMILES for CID 171046642 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc(c42)-c2c([2H])c([2H])c([2H])c([2H])c2-c2c([2H])c([2H])c([2H])c([2H])c2-3)c([2H])c1[2H].
What is the InChIKey of CID 171046642?
The InChIKey is AYKMEQUGIDMEPV-ZIGGOBQBSA-N. The full InChI is InChI=1S/C72H62N4O/c1-70(2,3)49-35-36-73-67(42-49)76-64-32-18-17-29-60(64)61-34-33-54(44-65(61)76)77-53-24-19-23-52(43-53)74-45-75-68-55(46-21-11-10-12-22-46)30-20-31-62(68)58-27-15-13-25-56(58)57-26-14-16-28-59(57)63-39-48(40-66(74)69(63)75)47-37-50(71(4,5)6)41-51(38-47)72(7,8)9/h10-44H,1-9H3/i10D,11D,12D,13D,14D,15D,16D,21D,22D,25D,26D,27D,28D.
What are the key properties of CID 171046642?
CID 171046642 has a molecular weight of 1012.39 g/mol, XLogP of 18.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171046642 is sourced from PubChem (CID 171046642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).