3-tert-butyl-5-methyl-14-[2,4,6-tri(propan-2-yl)phenyl]-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaene

C41H44N2 — CID 170231122

IUPAC3-tert-butyl-5-methyl-14-[2,4,6-tri(propan-2-yl)phenyl]-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaene
SMILESCc1cc(C(C)(C)C)c2c(c1)c1nccc3cc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)c4c5ccccc5n2c4c31
InChIInChI=1S/C41H44N2/c1-22(2)27-20-29(23(3)4)36(30(21-27)24(5)6)31-19-26-15-16-42-38-32-17-25(7)18-33(41(8,9)10)39(32)43-34-14-12-11-13-28(34)37(31)40(43)35(26)38/h11-24H,1-10H3
InChIKeyBAPNNFKGLFQTRU-UHFFFAOYSA-N
MW564.82 g/mol
LogP12.03
Rot. Bonds4

About 3-tert-butyl-5-methyl-14-[2,4,6-tri(propan-2-yl)phenyl]-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaene

3-tert-butyl-5-methyl-14-[2,4,6-tri(propan-2-yl)phenyl]-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaene (PubChem CID 170231122) has the molecular formula C41H44N2 and a molecular weight of 564.82 g/mol. Its IUPAC name is 3-tert-butyl-5-methyl-14-[2,4,6-tri(propan-2-yl)phenyl]-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaene.

Molecular Properties

Compound Name3-tert-butyl-5-methyl-14-[2,4,6-tri(propan-2-yl)phenyl]-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaene
PubChem CID170231122
Molecular FormulaC41H44N2
Molecular Weight564.82 g/mol
Exact Mass564.35
IUPAC Name3-tert-butyl-5-methyl-14-[2,4,6-tri(propan-2-yl)phenyl]-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaene
SMILESCc1cc(C(C)(C)C)c2c(c1)c1nccc3cc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)c4c5ccccc5n2c4c31
InChIInChI=1S/C41H44N2/c1-22(2)27-20-29(23(3)4)36(30(21-27)24(5)6)31-19-26-15-16-42-38-32-17-25(7)18-33(41(8,9)10)39(32)43-34-14-12-11-13-28(34)37(31)40(43)35(26)38/h11-24H,1-10H3
InChIKeyBAPNNFKGLFQTRU-UHFFFAOYSA-N
XLogP12.03
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.82
LogP ≤ 512.03
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 3-tert-butyl-5-methyl-14-[2,4,6-tri(propan-2-yl)phenyl]-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaene with MolForge

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Related Compounds

(3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl) thiohypoiodite
CID 170231087
2-(3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl)-2-methylpropanenitrile
CID 170231112
3-(3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl)-2,2-dimethylpropanenitrile
CID 170231105
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
20-tert-butyl-9,24-bis(2,2-dimethylpropyl)-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 170232753
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
3,5,20-trimethyl-14-phenyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaene
CID 170231475
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
9,20,24-tris(2,2-dimethylpropyl)-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 170232699
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
9-(2,2-dimethylpropyl)-N,N-dimethyl-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-tridecaen-24-amine
CID 170232479
4,4,6,6,16-pentamethyl-1,12-diazaheptacyclo[12.10.1.12,9.03,7.018,25.019,24.013,26]hexacosa-2(26),3(7),8,10,12,14,16,18(25),19,21,23-undecaene
CID 176812500

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-methyl-14-[2,4,6-tri(propan-2-yl)phenyl]-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaene?
The IUPAC name of 3-tert-butyl-5-methyl-14-[2,4,6-tri(propan-2-yl)phenyl]-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaene (CID 170231122) is 3-tert-butyl-5-methyl-14-[2,4,6-tri(propan-2-yl)phenyl]-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaene.
What is the SMILES notation for 3-tert-butyl-5-methyl-14-[2,4,6-tri(propan-2-yl)phenyl]-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaene?
The canonical SMILES for 3-tert-butyl-5-methyl-14-[2,4,6-tri(propan-2-yl)phenyl]-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaene is Cc1cc(C(C)(C)C)c2c(c1)c1nccc3cc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)c4c5ccccc5n2c4c31.
What is the InChIKey of 3-tert-butyl-5-methyl-14-[2,4,6-tri(propan-2-yl)phenyl]-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaene?
The InChIKey is BAPNNFKGLFQTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N2/c1-22(2)27-20-29(23(3)4)36(30(21-27)24(5)6)31-19-26-15-16-42-38-32-17-25(7)18-33(41(8,9)10)39(32)43-34-14-12-11-13-28(34)37(31)40(43)35(26)38/h11-24H,1-10H3.
What are the key properties of 3-tert-butyl-5-methyl-14-[2,4,6-tri(propan-2-yl)phenyl]-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaene?
3-tert-butyl-5-methyl-14-[2,4,6-tri(propan-2-yl)phenyl]-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaene has a molecular weight of 564.82 g/mol, XLogP of 12.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-methyl-14-[2,4,6-tri(propan-2-yl)phenyl]-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaene is sourced from PubChem (CID 170231122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).