20,24-dimethyl-4-phenyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene

C33H22N2 — CID 170233692

IUPAC20,24-dimethyl-4-phenyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
SMILESCc1ccc2c(C)c3c(cc2c1)c1nccc2ccc4c5ccc(-c6ccccc6)cc5n3c4c21
InChIInChI=1S/C33H22N2/c1-19-8-11-25-20(2)32-28(17-24(25)16-19)31-30-22(14-15-34-31)9-13-27-26-12-10-23(21-6-4-3-5-7-21)18-29(26)35(32)33(27)30/h3-18H,1-2H3
InChIKeyQVFOCDMBWUCURT-UHFFFAOYSA-N
MW446.55 g/mol
LogP8.82
Rot. Bonds1

About 20,24-dimethyl-4-phenyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene

20,24-dimethyl-4-phenyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene (PubChem CID 170233692) has the molecular formula C33H22N2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 20,24-dimethyl-4-phenyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene.

Molecular Properties

Compound Name20,24-dimethyl-4-phenyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
PubChem CID170233692
Molecular FormulaC33H22N2
Molecular Weight446.55 g/mol
Exact Mass446.18
IUPAC Name20,24-dimethyl-4-phenyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
SMILESCc1ccc2c(C)c3c(cc2c1)c1nccc2ccc4c5ccc(-c6ccccc6)cc5n3c4c21
InChIInChI=1S/C33H22N2/c1-19-8-11-25-20(2)32-28(17-24(25)16-19)31-30-22(14-15-34-31)9-13-27-26-12-10-23(21-6-4-3-5-7-21)18-29(26)35(32)33(27)30/h3-18H,1-2H3
InChIKeyQVFOCDMBWUCURT-UHFFFAOYSA-N
XLogP8.82
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 20,24-dimethyl-4-phenyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene with MolForge

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Related Compounds

21,24-dimethyl-4-phenyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
CID 170233569
4,24-bis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170233832
4,6-dimethyl-10-phenyl-8,9,17-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene
CID 170236552
17-tert-butyl-3,5-dimethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene
CID 170231492
22,24-dimethyl-9-phenyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene
CID 170232828
3-(cyclopentylmethyl)-20-(2,2-dimethylpropyl)-24-methyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene
CID 170234090
9,20-bis(2,2-dimethylpropyl)-24-methyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene
CID 170232867
7,28-diphenyl-1,4-diazanonacyclo[18.10.1.14,11.02,19.03,16.05,10.024,31.025,30.015,32]dotriaconta-2(19),3(16),5(10),6,8,11(32),12,14,17,20,22,24(31),25(30),26,28-pentadecaene
CID 177452271
18-tert-butyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaene
CID 169015236
6-tert-butyl-24-propan-2-yl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170232972
10-phenyl-9,11,17-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8(19),9,12,14(18),15-nonaene
CID 10087308
24-tert-butyl-5-cyclopentyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170233484

Frequently Asked Questions

What is the IUPAC name of 20,24-dimethyl-4-phenyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?
The IUPAC name of 20,24-dimethyl-4-phenyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene (CID 170233692) is 20,24-dimethyl-4-phenyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene.
What is the SMILES notation for 20,24-dimethyl-4-phenyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?
The canonical SMILES for 20,24-dimethyl-4-phenyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene is Cc1ccc2c(C)c3c(cc2c1)c1nccc2ccc4c5ccc(-c6ccccc6)cc5n3c4c21.
What is the InChIKey of 20,24-dimethyl-4-phenyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?
The InChIKey is QVFOCDMBWUCURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N2/c1-19-8-11-25-20(2)32-28(17-24(25)16-19)31-30-22(14-15-34-31)9-13-27-26-12-10-23(21-6-4-3-5-7-21)18-29(26)35(32)33(27)30/h3-18H,1-2H3.
What are the key properties of 20,24-dimethyl-4-phenyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene?
20,24-dimethyl-4-phenyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene has a molecular weight of 446.55 g/mol, XLogP of 8.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20,24-dimethyl-4-phenyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16(25),17,19,21,23-tridecaene is sourced from PubChem (CID 170233692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).