16-(4-tert-butylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;methyl 4-[(4-tert-butylphenyl)-methylcarbamoyl]perylene-3-carboxylate

C66H52N2O5 — CID 157335089

IUPAC16-(4-tert-butylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;methyl 4-[(4-tert-butylphenyl)-methylcarbamoyl]perylene-3-carboxylate
SMILESCC(C)(C)c1ccc(N2C(=O)c3ccc4c5cccc6cccc(c7ccc(c3c47)C2=O)c65)cc1.COC(=O)c1ccc2c3cccc4cccc(c5ccc(C(=O)N(C)c6ccc(C(C)(C)C)cc6)c1c25)c43
InChIInChI=1S/C34H29NO3.C32H23NO2/c1-34(2,3)21-12-14-22(15-13-21)35(4)32(36)27-18-16-25-23-10-6-8-20-9-7-11-24(29(20)23)26-17-19-28(33(37)38-5)31(27)30(25)26;1-32(2,3)19-10-12-20(13-11-19)33-30(34)25-16-14-23-21-8-4-6-18-7-5-9-22(27(18)21)24-15-17-26(31(33)35)29(25)28(23)24/h6-19H,1-5H3;4-17H,1-3H3
InChIKeyBFTBZXUIZVRIFJ-UHFFFAOYSA-N
MW953.15 g/mol
LogP15.93
Rot. Bonds4

About 16-(4-tert-butylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;methyl 4-[(4-tert-butylphenyl)-methylcarbamoyl]perylene-3-carboxylate

16-(4-tert-butylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;methyl 4-[(4-tert-butylphenyl)-methylcarbamoyl]perylene-3-carboxylate (PubChem CID 157335089) has the molecular formula C66H52N2O5 and a molecular weight of 953.15 g/mol. Its IUPAC name is 16-(4-tert-butylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;methyl 4-[(4-tert-butylphenyl)-methylcarbamoyl]perylene-3-carboxylate.

Molecular Properties

Compound Name16-(4-tert-butylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;methyl 4-[(4-tert-butylphenyl)-methylcarbamoyl]perylene-3-carboxylate
PubChem CID157335089
Molecular FormulaC66H52N2O5
Molecular Weight953.15 g/mol
Exact Mass952.39
IUPAC Name16-(4-tert-butylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;methyl 4-[(4-tert-butylphenyl)-methylcarbamoyl]perylene-3-carboxylate
SMILESCC(C)(C)c1ccc(N2C(=O)c3ccc4c5cccc6cccc(c7ccc(c3c47)C2=O)c65)cc1.COC(=O)c1ccc2c3cccc4cccc(c5ccc(C(=O)N(C)c6ccc(C(C)(C)C)cc6)c1c25)c43
InChIInChI=1S/C34H29NO3.C32H23NO2/c1-34(2,3)21-12-14-22(15-13-21)35(4)32(36)27-18-16-25-23-10-6-8-20-9-7-11-24(29(20)23)26-17-19-28(33(37)38-5)31(27)30(25)26;1-32(2,3)19-10-12-20(13-11-19)33-30(34)25-16-14-23-21-8-4-6-18-7-5-9-22(27(18)21)24-15-17-26(31(33)35)29(25)28(23)24/h6-19H,1-5H3;4-17H,1-3H3
InChIKeyBFTBZXUIZVRIFJ-UHFFFAOYSA-N
XLogP15.93
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.15
LogP ≤ 515.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-(4-tert-butylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;methyl 4-[(4-tert-butylphenyl)-methylcarbamoyl]perylene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(4-tert-butylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;methyl 4-[(4-tert-butylphenyl)-methylcarbamoyl]perylene-3-carboxylate?
The IUPAC name of 16-(4-tert-butylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;methyl 4-[(4-tert-butylphenyl)-methylcarbamoyl]perylene-3-carboxylate (CID 157335089) is 16-(4-tert-butylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;methyl 4-[(4-tert-butylphenyl)-methylcarbamoyl]perylene-3-carboxylate.
What is the SMILES notation for 16-(4-tert-butylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;methyl 4-[(4-tert-butylphenyl)-methylcarbamoyl]perylene-3-carboxylate?
The canonical SMILES for 16-(4-tert-butylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;methyl 4-[(4-tert-butylphenyl)-methylcarbamoyl]perylene-3-carboxylate is CC(C)(C)c1ccc(N2C(=O)c3ccc4c5cccc6cccc(c7ccc(c3c47)C2=O)c65)cc1.COC(=O)c1ccc2c3cccc4cccc(c5ccc(C(=O)N(C)c6ccc(C(C)(C)C)cc6)c1c25)c43.
What is the InChIKey of 16-(4-tert-butylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;methyl 4-[(4-tert-butylphenyl)-methylcarbamoyl]perylene-3-carboxylate?
The InChIKey is BFTBZXUIZVRIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29NO3.C32H23NO2/c1-34(2,3)21-12-14-22(15-13-21)35(4)32(36)27-18-16-25-23-10-6-8-20-9-7-11-24(29(20)23)26-17-19-28(33(37)38-5)31(27)30(25)26;1-32(2,3)19-10-12-20(13-11-19)33-30(34)25-16-14-23-21-8-4-6-18-7-5-9-22(27(18)21)24-15-17-26(31(33)35)29(25)28(23)24/h6-19H,1-5H3;4-17H,1-3H3.
What are the key properties of 16-(4-tert-butylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;methyl 4-[(4-tert-butylphenyl)-methylcarbamoyl]perylene-3-carboxylate?
16-(4-tert-butylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;methyl 4-[(4-tert-butylphenyl)-methylcarbamoyl]perylene-3-carboxylate has a molecular weight of 953.15 g/mol, XLogP of 15.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-tert-butylphenyl)-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione;methyl 4-[(4-tert-butylphenyl)-methylcarbamoyl]perylene-3-carboxylate is sourced from PubChem (CID 157335089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).