9,23-bis(2-tert-butylphenyl)-4-(3,4,5-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

C51H43NO2 — CID 155642018

IUPAC9,23-bis(2-tert-butylphenyl)-4-(3,4,5-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
SMILESCc1cc(-n2c(=O)c3c4cc(-c5ccccc5C(C)(C)C)c5ccc6ccc7c(-c8ccccc8C(C)(C)C)cc(c3c2=O)c2c7c6c5c42)cc(C)c1C
InChIInChI=1S/C51H43NO2/c1-26-22-30(23-27(2)28(26)3)52-48(53)46-37-24-35(31-14-10-12-16-39(31)50(4,5)6)33-20-18-29-19-21-34-36(32-15-11-13-17-40(32)51(7,8)9)25-38(47(46)49(52)54)45-43(34)41(29)42(33)44(37)45/h10-25H,1-9H3
InChIKeyZARUPNAELJEMPY-UHFFFAOYSA-N
MW701.91 g/mol
LogP12.72
Rot. Bonds3

About 9,23-bis(2-tert-butylphenyl)-4-(3,4,5-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-bis(2-tert-butylphenyl)-4-(3,4,5-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 155642018) has the molecular formula C51H43NO2 and a molecular weight of 701.91 g/mol. Its IUPAC name is 9,23-bis(2-tert-butylphenyl)-4-(3,4,5-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-bis(2-tert-butylphenyl)-4-(3,4,5-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 CID155642018
Molecular FormulaC51H43NO2
Molecular Weight701.91 g/mol
Exact Mass701.33
IUPAC Name9,23-bis(2-tert-butylphenyl)-4-(3,4,5-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
SMILESCc1cc(-n2c(=O)c3c4cc(-c5ccccc5C(C)(C)C)c5ccc6ccc7c(-c8ccccc8C(C)(C)C)cc(c3c2=O)c2c7c6c5c42)cc(C)c1C
InChIInChI=1S/C51H43NO2/c1-26-22-30(23-27(2)28(26)3)52-48(53)46-37-24-35(31-14-10-12-16-39(31)50(4,5)6)33-20-18-29-19-21-34-36(32-15-11-13-17-40(32)51(7,8)9)25-38(47(46)49(52)54)45-43(34)41(29)42(33)44(37)45/h10-25H,1-9H3
InChIKeyZARUPNAELJEMPY-UHFFFAOYSA-N
XLogP12.72
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.91
LogP ≤ 512.72
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-bis(2-tert-butylphenyl)-4-(3,4,5-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-bis(2-tert-butylphenyl)-4-(3,4,5-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-bis(2-tert-butylphenyl)-4-(3,4,5-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 155642018) is 9,23-bis(2-tert-butylphenyl)-4-(3,4,5-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-bis(2-tert-butylphenyl)-4-(3,4,5-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-bis(2-tert-butylphenyl)-4-(3,4,5-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 Cc1cc(-n2c(=O)c3c4cc(-c5ccccc5C(C)(C)C)c5ccc6ccc7c(-c8ccccc8C(C)(C)C)cc(c3c2=O)c2c7c6c5c42)cc(C)c1C.
What is the InChIKey of 9,23-bis(2-tert-butylphenyl)-4-(3,4,5-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 ZARUPNAELJEMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H43NO2/c1-26-22-30(23-27(2)28(26)3)52-48(53)46-37-24-35(31-14-10-12-16-39(31)50(4,5)6)33-20-18-29-19-21-34-36(32-15-11-13-17-40(32)51(7,8)9)25-38(47(46)49(52)54)45-43(34)41(29)42(33)44(37)45/h10-25H,1-9H3.
What are the key properties of 9,23-bis(2-tert-butylphenyl)-4-(3,4,5-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-bis(2-tert-butylphenyl)-4-(3,4,5-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 701.91 g/mol, XLogP of 12.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,23-bis(2-tert-butylphenyl)-4-(3,4,5-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 155642018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).