5,11,17,23-tetratert-butyl-26,28-bis(pyren-1-yliminomethyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol

C78H74N2O2 — CID 102363408

IUPAC5,11,17,23-tetratert-butyl-26,28-bis(pyren-1-yliminomethyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1/C=N/c1ccc3ccc4cccc5ccc1c3c45)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1C=Nc1ccc3ccc4cccc5ccc1c3c45)C2
InChIInChI=1S/C78H74N2O2/c1-75(2,3)59-35-51-31-55-39-61(77(7,8)9)41-57(73(55)81)33-53-37-60(76(4,5)6)38-54(66(53)44-80-68-30-26-50-22-20-46-16-14-18-48-24-28-64(68)72(50)70(46)48)34-58-42-62(78(10,11)12)40-56(74(58)82)32-52(36-59)65(51)43-79-67-29-25-49-21-19-45-15-13-17-47-23-27-63(67)71(49)69(45)47/h13-30,35-44,81-82H,31-34H2,1-12H3/b79-43+,80-44?
InChIKeyLCDARMAJQSEOEI-DFNDIXPASA-N
MW1071.46 g/mol
LogP20.26
Rot. Bonds4

About 5,11,17,23-tetratert-butyl-26,28-bis(pyren-1-yliminomethyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol

5,11,17,23-tetratert-butyl-26,28-bis(pyren-1-yliminomethyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol (PubChem CID 102363408) has the molecular formula C78H74N2O2 and a molecular weight of 1071.46 g/mol. Its IUPAC name is 5,11,17,23-tetratert-butyl-26,28-bis(pyren-1-yliminomethyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol.

Molecular Properties

Compound Name5,11,17,23-tetratert-butyl-26,28-bis(pyren-1-yliminomethyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
PubChem CID102363408
Molecular FormulaC78H74N2O2
Molecular Weight1071.46 g/mol
Exact Mass1070.58
IUPAC Name5,11,17,23-tetratert-butyl-26,28-bis(pyren-1-yliminomethyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1/C=N/c1ccc3ccc4cccc5ccc1c3c45)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1C=Nc1ccc3ccc4cccc5ccc1c3c45)C2
InChIInChI=1S/C78H74N2O2/c1-75(2,3)59-35-51-31-55-39-61(77(7,8)9)41-57(73(55)81)33-53-37-60(76(4,5)6)38-54(66(53)44-80-68-30-26-50-22-20-46-16-14-18-48-24-28-64(68)72(50)70(46)48)34-58-42-62(78(10,11)12)40-56(74(58)82)32-52(36-59)65(51)43-79-67-29-25-49-21-19-45-15-13-17-47-23-27-63(67)71(49)69(45)47/h13-30,35-44,81-82H,31-34H2,1-12H3/b79-43+,80-44?
InChIKeyLCDARMAJQSEOEI-DFNDIXPASA-N
XLogP20.26
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.46
LogP ≤ 520.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5,11,17,23-tetratert-butyl-26,28-bis(pyren-1-yliminomethyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetratert-butyl-26,28-bis(pyren-1-yliminomethyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol?
The IUPAC name of 5,11,17,23-tetratert-butyl-26,28-bis(pyren-1-yliminomethyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol (CID 102363408) is 5,11,17,23-tetratert-butyl-26,28-bis(pyren-1-yliminomethyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol.
What is the SMILES notation for 5,11,17,23-tetratert-butyl-26,28-bis(pyren-1-yliminomethyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol?
The canonical SMILES for 5,11,17,23-tetratert-butyl-26,28-bis(pyren-1-yliminomethyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1/C=N/c1ccc3ccc4cccc5ccc1c3c45)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1C=Nc1ccc3ccc4cccc5ccc1c3c45)C2.
What is the InChIKey of 5,11,17,23-tetratert-butyl-26,28-bis(pyren-1-yliminomethyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol?
The InChIKey is LCDARMAJQSEOEI-DFNDIXPASA-N. The full InChI is InChI=1S/C78H74N2O2/c1-75(2,3)59-35-51-31-55-39-61(77(7,8)9)41-57(73(55)81)33-53-37-60(76(4,5)6)38-54(66(53)44-80-68-30-26-50-22-20-46-16-14-18-48-24-28-64(68)72(50)70(46)48)34-58-42-62(78(10,11)12)40-56(74(58)82)32-52(36-59)65(51)43-79-67-29-25-49-21-19-45-15-13-17-47-23-27-63(67)71(49)69(45)47/h13-30,35-44,81-82H,31-34H2,1-12H3/b79-43+,80-44?.
What are the key properties of 5,11,17,23-tetratert-butyl-26,28-bis(pyren-1-yliminomethyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol?
5,11,17,23-tetratert-butyl-26,28-bis(pyren-1-yliminomethyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol has a molecular weight of 1071.46 g/mol, XLogP of 20.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23-tetratert-butyl-26,28-bis(pyren-1-yliminomethyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol is sourced from PubChem (CID 102363408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).