9,23-ditert-butyl-4-(2,3,6-trimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione

C39H35NO2 — CID 155642086

IUPAC9,23-ditert-butyl-4-(2,3,6-trimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione
SMILESCc1ccc(C)c(-n2c(=O)c3c4cc(C(C)(C)C)c5ccc6ccc7c(C(C)(C)C)cc(c3c2=O)c2c7c6c5c42)c1C
InChIInChI=1S/C39H35NO2/c1-18-10-11-19(2)35(20(18)3)40-36(41)33-24-16-26(38(4,5)6)22-14-12-21-13-15-23-27(39(7,8)9)17-25(34(33)37(40)42)32-30(23)28(21)29(22)31(24)32/h10-17H,1-9H3
InChIKeyNMUOUQURDPQGDA-UHFFFAOYSA-N
MW549.71 g/mol
LogP9.39
Rot. Bonds1

About 9,23-ditert-butyl-4-(2,3,6-trimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione

9,23-ditert-butyl-4-(2,3,6-trimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione (PubChem CID 155642086) has the molecular formula C39H35NO2 and a molecular weight of 549.71 g/mol. Its IUPAC name is 9,23-ditert-butyl-4-(2,3,6-trimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione.

Molecular Properties

Compound Name9,23-ditert-butyl-4-(2,3,6-trimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione
PubChem CID155642086
Molecular FormulaC39H35NO2
Molecular Weight549.71 g/mol
Exact Mass549.27
IUPAC Name9,23-ditert-butyl-4-(2,3,6-trimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione
SMILESCc1ccc(C)c(-n2c(=O)c3c4cc(C(C)(C)C)c5ccc6ccc7c(C(C)(C)C)cc(c3c2=O)c2c7c6c5c42)c1C
InChIInChI=1S/C39H35NO2/c1-18-10-11-19(2)35(20(18)3)40-36(41)33-24-16-26(38(4,5)6)22-14-12-21-13-15-23-27(39(7,8)9)17-25(34(33)37(40)42)32-30(23)28(21)29(22)31(24)32/h10-17H,1-9H3
InChIKeyNMUOUQURDPQGDA-UHFFFAOYSA-N
XLogP9.39
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9,23-ditert-butyl-4-(2,3,6-trimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,23-ditert-butyl-4-(2,3,6-trimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione?
The IUPAC name of 9,23-ditert-butyl-4-(2,3,6-trimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione (CID 155642086) is 9,23-ditert-butyl-4-(2,3,6-trimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione.
What is the SMILES notation for 9,23-ditert-butyl-4-(2,3,6-trimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione?
The canonical SMILES for 9,23-ditert-butyl-4-(2,3,6-trimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione is Cc1ccc(C)c(-n2c(=O)c3c4cc(C(C)(C)C)c5ccc6ccc7c(C(C)(C)C)cc(c3c2=O)c2c7c6c5c42)c1C.
What is the InChIKey of 9,23-ditert-butyl-4-(2,3,6-trimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione?
The InChIKey is NMUOUQURDPQGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35NO2/c1-18-10-11-19(2)35(20(18)3)40-36(41)33-24-16-26(38(4,5)6)22-14-12-21-13-15-23-27(39(7,8)9)17-25(34(33)37(40)42)32-30(23)28(21)29(22)31(24)32/h10-17H,1-9H3.
What are the key properties of 9,23-ditert-butyl-4-(2,3,6-trimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione?
9,23-ditert-butyl-4-(2,3,6-trimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione has a molecular weight of 549.71 g/mol, XLogP of 9.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,23-ditert-butyl-4-(2,3,6-trimethylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),7,9,11,13(18),14,16(23),17(21),19-decaene-3,5-dione is sourced from PubChem (CID 155642086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).