benzaldehyde;4-tert-butyl-2,6-bis(1H-pyrrol-2-yl)phenol;13,27-ditert-butyl-6,20-diphenyl-30,31,33,34-tetrazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol;propanoic acid

C78H76N6O6 — CID 159050596

IUPACbenzaldehyde;4-tert-butyl-2,6-bis(1H-pyrrol-2-yl)phenol;13,27-ditert-butyl-6,20-diphenyl-30,31,33,34-tetrazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol;propanoic acid
SMILESCC(C)(C)c1cc(-c2ccc[nH]2)c(O)c(-c2ccc[nH]2)c1.CC(C)(C)c1cc2c3nc(c(-c4ccccc4)c4ccc([nH]4)c4cc(C(C)(C)C)cc(c5nc(c(-c6ccccc6)c6ccc([nH]6)c(c1)c2O)C=C5)c4O)C=C3.CCC(=O)O.O=Cc1ccccc1
InChIInChI=1S/C50H44N4O2.C18H20N2O.C7H6O.C3H6O2/c1-49(2,3)31-25-33-37-17-21-41(51-37)45(29-13-9-7-10-14-29)43-23-19-39(53-43)35-27-32(50(4,5)6)28-36(48(35)56)40-20-24-44(54-40)46(30-15-11-8-12-16-30)42-22-18-38(52-42)34(26-31)47(33)55;1-18(2,3)12-10-13(15-6-4-8-19-15)17(21)14(11-12)16-7-5-9-20-16;8-6-7-4-2-1-3-5-7;1-2-3(4)5/h7-28,51,54-56H,1-6H3;4-11,19-21H,1-3H3;1-6H;2H2,1H3,(H,4,5)/b45-43-,46-42-;;;
InChIKeyJXFHUPZBDQTXPQ-VJBSIRJVSA-N
MW1193.50 g/mol
LogP19.52
Rot. Bonds6

About benzaldehyde;4-tert-butyl-2,6-bis(1H-pyrrol-2-yl)phenol;13,27-ditert-butyl-6,20-diphenyl-30,31,33,34-tetrazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol;propanoic acid

benzaldehyde;4-tert-butyl-2,6-bis(1H-pyrrol-2-yl)phenol;13,27-ditert-butyl-6,20-diphenyl-30,31,33,34-tetrazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol;propanoic acid (PubChem CID 159050596) has the molecular formula C78H76N6O6 and a molecular weight of 1193.50 g/mol. Its IUPAC name is benzaldehyde;4-tert-butyl-2,6-bis(1H-pyrrol-2-yl)phenol;13,27-ditert-butyl-6,20-diphenyl-30,31,33,34-tetrazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol;propanoic acid.

Molecular Properties

Compound Namebenzaldehyde;4-tert-butyl-2,6-bis(1H-pyrrol-2-yl)phenol;13,27-ditert-butyl-6,20-diphenyl-30,31,33,34-tetrazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol;propanoic acid
PubChem CID159050596
Molecular FormulaC78H76N6O6
Molecular Weight1193.50 g/mol
Exact Mass1192.58
IUPAC Namebenzaldehyde;4-tert-butyl-2,6-bis(1H-pyrrol-2-yl)phenol;13,27-ditert-butyl-6,20-diphenyl-30,31,33,34-tetrazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol;propanoic acid
SMILESCC(C)(C)c1cc(-c2ccc[nH]2)c(O)c(-c2ccc[nH]2)c1.CC(C)(C)c1cc2c3nc(c(-c4ccccc4)c4ccc([nH]4)c4cc(C(C)(C)C)cc(c5nc(c(-c6ccccc6)c6ccc([nH]6)c(c1)c2O)C=C5)c4O)C=C3.CCC(=O)O.O=Cc1ccccc1
InChIInChI=1S/C50H44N4O2.C18H20N2O.C7H6O.C3H6O2/c1-49(2,3)31-25-33-37-17-21-41(51-37)45(29-13-9-7-10-14-29)43-23-19-39(53-43)35-27-32(50(4,5)6)28-36(48(35)56)40-20-24-44(54-40)46(30-15-11-8-12-16-30)42-22-18-38(52-42)34(26-31)47(33)55;1-18(2,3)12-10-13(15-6-4-8-19-15)17(21)14(11-12)16-7-5-9-20-16;8-6-7-4-2-1-3-5-7;1-2-3(4)5/h7-28,51,54-56H,1-6H3;4-11,19-21H,1-3H3;1-6H;2H2,1H3,(H,4,5)/b45-43-,46-42-;;;
InChIKeyJXFHUPZBDQTXPQ-VJBSIRJVSA-N
XLogP19.52
TPSA204.00 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.50
LogP ≤ 519.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze benzaldehyde;4-tert-butyl-2,6-bis(1H-pyrrol-2-yl)phenol;13,27-ditert-butyl-6,20-diphenyl-30,31,33,34-tetrazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol;propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzaldehyde;4-tert-butyl-2,6-bis(1H-pyrrol-2-yl)phenol;13,27-ditert-butyl-6,20-diphenyl-30,31,33,34-tetrazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol;propanoic acid?
The IUPAC name of benzaldehyde;4-tert-butyl-2,6-bis(1H-pyrrol-2-yl)phenol;13,27-ditert-butyl-6,20-diphenyl-30,31,33,34-tetrazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol;propanoic acid (CID 159050596) is benzaldehyde;4-tert-butyl-2,6-bis(1H-pyrrol-2-yl)phenol;13,27-ditert-butyl-6,20-diphenyl-30,31,33,34-tetrazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol;propanoic acid.
What is the SMILES notation for benzaldehyde;4-tert-butyl-2,6-bis(1H-pyrrol-2-yl)phenol;13,27-ditert-butyl-6,20-diphenyl-30,31,33,34-tetrazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol;propanoic acid?
The canonical SMILES for benzaldehyde;4-tert-butyl-2,6-bis(1H-pyrrol-2-yl)phenol;13,27-ditert-butyl-6,20-diphenyl-30,31,33,34-tetrazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol;propanoic acid is CC(C)(C)c1cc(-c2ccc[nH]2)c(O)c(-c2ccc[nH]2)c1.CC(C)(C)c1cc2c3nc(c(-c4ccccc4)c4ccc([nH]4)c4cc(C(C)(C)C)cc(c5nc(c(-c6ccccc6)c6ccc([nH]6)c(c1)c2O)C=C5)c4O)C=C3.CCC(=O)O.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;4-tert-butyl-2,6-bis(1H-pyrrol-2-yl)phenol;13,27-ditert-butyl-6,20-diphenyl-30,31,33,34-tetrazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol;propanoic acid?
The InChIKey is JXFHUPZBDQTXPQ-VJBSIRJVSA-N. The full InChI is InChI=1S/C50H44N4O2.C18H20N2O.C7H6O.C3H6O2/c1-49(2,3)31-25-33-37-17-21-41(51-37)45(29-13-9-7-10-14-29)43-23-19-39(53-43)35-27-32(50(4,5)6)28-36(48(35)56)40-20-24-44(54-40)46(30-15-11-8-12-16-30)42-22-18-38(52-42)34(26-31)47(33)55;1-18(2,3)12-10-13(15-6-4-8-19-15)17(21)14(11-12)16-7-5-9-20-16;8-6-7-4-2-1-3-5-7;1-2-3(4)5/h7-28,51,54-56H,1-6H3;4-11,19-21H,1-3H3;1-6H;2H2,1H3,(H,4,5)/b45-43-,46-42-;;;.
What are the key properties of benzaldehyde;4-tert-butyl-2,6-bis(1H-pyrrol-2-yl)phenol;13,27-ditert-butyl-6,20-diphenyl-30,31,33,34-tetrazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol;propanoic acid?
benzaldehyde;4-tert-butyl-2,6-bis(1H-pyrrol-2-yl)phenol;13,27-ditert-butyl-6,20-diphenyl-30,31,33,34-tetrazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol;propanoic acid has a molecular weight of 1193.50 g/mol, XLogP of 19.52, 6 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;4-tert-butyl-2,6-bis(1H-pyrrol-2-yl)phenol;13,27-ditert-butyl-6,20-diphenyl-30,31,33,34-tetrazaheptacyclo[23.3.1.12,5.17,10.111,15.116,19.121,24]tetratriaconta-1(29),2,4,6,8,10(33),11,13,15(32),16,18,20,22,24(30),25,27-hexadecaene-29,32-diol;propanoic acid is sourced from PubChem (CID 159050596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).