17-[(E)-(4-tert-butylphenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one

C30H27N6O+ — CID 135649025

IUPAC17-[(E)-(4-tert-butylphenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one
SMILESCc1[nH+]c2c(c(=O)n1-c1ccccc1)c1nc3ccccc3nc1n2/N=C/c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H26N6O/c1-19-32-27-25(29(37)35(19)22-10-6-5-7-11-22)26-28(34-24-13-9-8-12-23(24)33-26)36(27)31-18-20-14-16-21(17-15-20)30(2,3)4/h5-18H,1-4H3/p+1/b31-18+
InChIKeyULESBJPNVNRPFY-FDAWAROLSA-O
MW487.59 g/mol
LogP5.19
Rot. Bonds3

About 17-[(E)-(4-tert-butylphenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one

17-[(E)-(4-tert-butylphenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one (PubChem CID 135649025) has the molecular formula C30H27N6O+ and a molecular weight of 487.59 g/mol. Its IUPAC name is 17-[(E)-(4-tert-butylphenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one.

Molecular Properties

Compound Name17-[(E)-(4-tert-butylphenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one
PubChem CID135649025
Molecular FormulaC30H27N6O+
Molecular Weight487.59 g/mol
Exact Mass487.22
IUPAC Name17-[(E)-(4-tert-butylphenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one
SMILESCc1[nH+]c2c(c(=O)n1-c1ccccc1)c1nc3ccccc3nc1n2/N=C/c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H26N6O/c1-19-32-27-25(29(37)35(19)22-10-6-5-7-11-22)26-28(34-24-13-9-8-12-23(24)33-26)36(27)31-18-20-14-16-21(17-15-20)30(2,3)4/h5-18H,1-4H3/p+1/b31-18+
InChIKeyULESBJPNVNRPFY-FDAWAROLSA-O
XLogP5.19
TPSA79.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 17-[(E)-(4-tert-butylphenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one with MolForge

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Related Compounds

17-[(4-tert-butylphenyl)methylideneamino]-13-(2-methoxyethyl)-14-methyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one
CID 135533551
14-methyl-17-[(4-methylphenyl)methylideneamino]-13-(2-phenylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one
CID 135416139
17-[(4-chlorophenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 2015375
14-methyl-17-[(4-propan-2-ylphenyl)methylideneamino]-13-prop-2-enyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one
CID 135450376
13-(2-methoxyethyl)-14-methyl-17-[(E)-(4-propan-2-ylphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one
CID 135649005
17-[(E)-(4-tert-butylphenyl)methylideneamino]-13-(2-phenylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 6890514
17-[(3-chlorophenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 2008145
17-[(E)-(3-chlorophenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 6890099
13-(2-methoxyethyl)-14-methyl-17-[(3-methylphenyl)methylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one
CID 135517706
17-[(E)-(4-propan-2-ylphenyl)methylideneamino]-13-prop-2-enyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one
CID 135649072
17-[(E)-(2-methylphenyl)methylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 6889903
17-[(E)-(4-methylphenyl)methylideneamino]-13-prop-2-enyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
CID 6890401

Frequently Asked Questions

What is the IUPAC name of 17-[(E)-(4-tert-butylphenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one?
The IUPAC name of 17-[(E)-(4-tert-butylphenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one (CID 135649025) is 17-[(E)-(4-tert-butylphenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one.
What is the SMILES notation for 17-[(E)-(4-tert-butylphenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one?
The canonical SMILES for 17-[(E)-(4-tert-butylphenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one is Cc1[nH+]c2c(c(=O)n1-c1ccccc1)c1nc3ccccc3nc1n2/N=C/c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 17-[(E)-(4-tert-butylphenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one?
The InChIKey is ULESBJPNVNRPFY-FDAWAROLSA-O. The full InChI is InChI=1S/C30H26N6O/c1-19-32-27-25(29(37)35(19)22-10-6-5-7-11-22)26-28(34-24-13-9-8-12-23(24)33-26)36(27)31-18-20-14-16-21(17-15-20)30(2,3)4/h5-18H,1-4H3/p+1/b31-18+.
What are the key properties of 17-[(E)-(4-tert-butylphenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one?
17-[(E)-(4-tert-butylphenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one has a molecular weight of 487.59 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(E)-(4-tert-butylphenyl)methylideneamino]-14-methyl-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-15-ium-12-one is sourced from PubChem (CID 135649025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).