20-tert-butyl-24-(4-phenylphenyl)-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene

C38H30N2 — CID 144609341

IUPAC20-tert-butyl-24-(4-phenylphenyl)-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene
SMILESCC(C)(C)c1ccc2[nH]c3c4c5ccccc5c5ccccc5c4n(-c4ccc(-c5ccccc5)cc4)c3c2c1
InChIInChI=1S/C38H30N2/c1-38(2,3)26-19-22-33-32(23-26)37-35(39-33)34-30-15-9-7-13-28(30)29-14-8-10-16-31(29)36(34)40(37)27-20-17-25(18-21-27)24-11-5-4-6-12-24/h4-23,39H,1-3H3
InChIKeyIGXGSADKMFRFEG-UHFFFAOYSA-N
MW514.67 g/mol
LogP10.54
Rot. Bonds2

About 20-tert-butyl-24-(4-phenylphenyl)-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene

20-tert-butyl-24-(4-phenylphenyl)-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene (PubChem CID 144609341) has the molecular formula C38H30N2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 20-tert-butyl-24-(4-phenylphenyl)-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene.

Molecular Properties

Compound Name20-tert-butyl-24-(4-phenylphenyl)-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene
PubChem CID144609341
Molecular FormulaC38H30N2
Molecular Weight514.67 g/mol
Exact Mass514.24
IUPAC Name20-tert-butyl-24-(4-phenylphenyl)-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene
SMILESCC(C)(C)c1ccc2[nH]c3c4c5ccccc5c5ccccc5c4n(-c4ccc(-c5ccccc5)cc4)c3c2c1
InChIInChI=1S/C38H30N2/c1-38(2,3)26-19-22-33-32(23-26)37-35(39-33)34-30-15-9-7-13-28(30)29-14-8-10-16-31(29)36(34)40(37)27-20-17-25(18-21-27)24-11-5-4-6-12-24/h4-23,39H,1-3H3
InChIKeyIGXGSADKMFRFEG-UHFFFAOYSA-N
XLogP10.54
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 510.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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9-N,9-N,15-N,15-N-tetrakis(4-tert-butylphenyl)-12-(4-phenylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
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Frequently Asked Questions

What is the IUPAC name of 20-tert-butyl-24-(4-phenylphenyl)-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene?
The IUPAC name of 20-tert-butyl-24-(4-phenylphenyl)-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene (CID 144609341) is 20-tert-butyl-24-(4-phenylphenyl)-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene.
What is the SMILES notation for 20-tert-butyl-24-(4-phenylphenyl)-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene?
The canonical SMILES for 20-tert-butyl-24-(4-phenylphenyl)-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene is CC(C)(C)c1ccc2[nH]c3c4c5ccccc5c5ccccc5c4n(-c4ccc(-c5ccccc5)cc4)c3c2c1.
What is the InChIKey of 20-tert-butyl-24-(4-phenylphenyl)-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene?
The InChIKey is IGXGSADKMFRFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N2/c1-38(2,3)26-19-22-33-32(23-26)37-35(39-33)34-30-15-9-7-13-28(30)29-14-8-10-16-31(29)36(34)40(37)27-20-17-25(18-21-27)24-11-5-4-6-12-24/h4-23,39H,1-3H3.
What are the key properties of 20-tert-butyl-24-(4-phenylphenyl)-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene?
20-tert-butyl-24-(4-phenylphenyl)-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene has a molecular weight of 514.67 g/mol, XLogP of 10.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 20-tert-butyl-24-(4-phenylphenyl)-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20-undecaene is sourced from PubChem (CID 144609341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).