4,9,23-triphenyl-3-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene

C40H23N — CID 155105236

IUPAC4,9,23-triphenyl-3-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene
SMILESc1ccc(-c2cc3c4cc(-c5ccccc5)c5ccc6ccc7c(-c8ccccc8)cc(c3[nH]2)c2c7c6c5c42)cc1
InChIInChI=1S/C40H23N/c1-4-10-23(11-5-1)29-20-31-32-22-34(25-14-8-3-9-15-25)41-40(32)33-21-30(24-12-6-2-7-13-24)28-19-17-26-16-18-27(29)36-35(26)37(28)39(33)38(31)36/h1-22,41H
InChIKeyYXPQWDVBSCDEPJ-UHFFFAOYSA-N
MW517.63 g/mol
LogP11.25
Rot. Bonds3

About 4,9,23-triphenyl-3-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene

4,9,23-triphenyl-3-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene (PubChem CID 155105236) has the molecular formula C40H23N and a molecular weight of 517.63 g/mol. Its IUPAC name is 4,9,23-triphenyl-3-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene.

Molecular Properties

Compound Name4,9,23-triphenyl-3-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene
PubChem CID155105236
Molecular FormulaC40H23N
Molecular Weight517.63 g/mol
Exact Mass517.18
IUPAC Name4,9,23-triphenyl-3-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene
SMILESc1ccc(-c2cc3c4cc(-c5ccccc5)c5ccc6ccc7c(-c8ccccc8)cc(c3[nH]2)c2c7c6c5c42)cc1
InChIInChI=1S/C40H23N/c1-4-10-23(11-5-1)29-20-31-32-22-34(25-14-8-3-9-15-25)41-40(32)33-21-30(24-12-6-2-7-13-24)28-19-17-26-16-18-27(29)36-35(26)37(28)39(33)38(31)36/h1-22,41H
InChIKeyYXPQWDVBSCDEPJ-UHFFFAOYSA-N
XLogP11.25
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 511.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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

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Related Compounds

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2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
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CID 86668275

Frequently Asked Questions

What is the IUPAC name of 4,9,23-triphenyl-3-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene?
The IUPAC name of 4,9,23-triphenyl-3-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene (CID 155105236) is 4,9,23-triphenyl-3-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene.
What is the SMILES notation for 4,9,23-triphenyl-3-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene?
The canonical SMILES for 4,9,23-triphenyl-3-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene is c1ccc(-c2cc3c4cc(-c5ccccc5)c5ccc6ccc7c(-c8ccccc8)cc(c3[nH]2)c2c7c6c5c42)cc1.
What is the InChIKey of 4,9,23-triphenyl-3-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene?
The InChIKey is YXPQWDVBSCDEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N/c1-4-10-23(11-5-1)29-20-31-32-22-34(25-14-8-3-9-15-25)41-40(32)33-21-30(24-12-6-2-7-13-24)28-19-17-26-16-18-27(29)36-35(26)37(28)39(33)38(31)36/h1-22,41H.
What are the key properties of 4,9,23-triphenyl-3-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene?
4,9,23-triphenyl-3-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene has a molecular weight of 517.63 g/mol, XLogP of 11.25, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,23-triphenyl-3-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene is sourced from PubChem (CID 155105236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).