CID 171047948

C72H76N4O — CID 171047948

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cc(C(C)(C)C)cc75)-c5ccccc5-c5cc7c(cc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5-6)C(C)(C)CCC7(C)C)c4)cc32)c1
InChIInChI=1S/C72H76N4O/c1-67(2,3)44-30-33-73-64(38-44)76-61-27-20-19-26-52(61)53-29-28-49(40-62(53)76)77-48-23-21-22-47(39-48)74-43-75-65-57(34-45(68(4,5)6)36-60(65)70(10,11)12)55-42-59-58(71(13,14)31-32-72(59,15)16)41-54(55)50-24-17-18-25-51(50)56-35-46(69(7,8)9)37-63(74)66(56)75/h17-30,33-42H,31-32H2,1-16H3
InChIKeyJSSZKCJOKUYWLC-UHFFFAOYSA-N
MW1013.43 g/mol
LogP18.85
Rot. Bonds4

About CID 171047948

CID 171047948 (PubChem CID 171047948) has the molecular formula C72H76N4O and a molecular weight of 1013.43 g/mol.

Molecular Properties

Compound NameCID 171047948
PubChem CID171047948
Molecular FormulaC72H76N4O
Molecular Weight1013.43 g/mol
Exact Mass1012.60
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cc(C(C)(C)C)cc75)-c5ccccc5-c5cc7c(cc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5-6)C(C)(C)CCC7(C)C)c4)cc32)c1
InChIInChI=1S/C72H76N4O/c1-67(2,3)44-30-33-73-64(38-44)76-61-27-20-19-26-52(61)53-29-28-49(40-62(53)76)77-48-23-21-22-47(39-48)74-43-75-65-57(34-45(68(4,5)6)36-60(65)70(10,11)12)55-42-59-58(71(13,14)31-32-72(59,15)16)41-54(55)50-24-17-18-25-51(50)56-35-46(69(7,8)9)37-63(74)66(56)75/h17-30,33-42H,31-32H2,1-16H3
InChIKeyJSSZKCJOKUYWLC-UHFFFAOYSA-N
XLogP18.85
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.43
LogP ≤ 518.85
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 171047947
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CID 171047708
CID 171047708
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 171048092
CID 171048092
CID 171048374
CID 171048374
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CID 171046912

Frequently Asked Questions

What is the IUPAC name of CID 171047948?
The IUPAC name of CID 171047948 (CID 171047948) is not available.
What is the SMILES notation for CID 171047948?
The canonical SMILES for CID 171047948 is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+]6c7c(cc(C(C)(C)C)cc75)-c5ccccc5-c5cc7c(cc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5-6)C(C)(C)CCC7(C)C)c4)cc32)c1.
What is the InChIKey of CID 171047948?
The InChIKey is JSSZKCJOKUYWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H76N4O/c1-67(2,3)44-30-33-73-64(38-44)76-61-27-20-19-26-52(61)53-29-28-49(40-62(53)76)77-48-23-21-22-47(39-48)74-43-75-65-57(34-45(68(4,5)6)36-60(65)70(10,11)12)55-42-59-58(71(13,14)31-32-72(59,15)16)41-54(55)50-24-17-18-25-51(50)56-35-46(69(7,8)9)37-63(74)66(56)75/h17-30,33-42H,31-32H2,1-16H3.
What are the key properties of CID 171047948?
CID 171047948 has a molecular weight of 1013.43 g/mol, XLogP of 18.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047948 is sourced from PubChem (CID 171047948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).