16-methyl-2,8,14-triphenyl-2,4,6,8,10,12,14-heptazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3,5,7(21),9(20),10,12,17-octaene

C33H27N7 — CID 71110389

IUPAC16-methyl-2,8,14-triphenyl-2,4,6,8,10,12,14-heptazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3,5,7(21),9(20),10,12,17-octaene
SMILESCC1C=CC2=CC1N(c1ccccc1)c1cc(ncn1)N(c1ccccc1)c1cc(ncn1)N2c1ccccc1
InChIInChI=1S/C33H27N7/c1-24-17-18-28-19-29(24)39(26-13-7-3-8-14-26)31-21-33(37-23-35-31)40(27-15-9-4-10-16-27)32-20-30(34-22-36-32)38(28)25-11-5-2-6-12-25/h2-24,29H,1H3
InChIKeyTUTPHWCRXWOTIU-UHFFFAOYSA-N
MW521.63 g/mol
LogP7.48
Rot. Bonds3

About 16-methyl-2,8,14-triphenyl-2,4,6,8,10,12,14-heptazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3,5,7(21),9(20),10,12,17-octaene

16-methyl-2,8,14-triphenyl-2,4,6,8,10,12,14-heptazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3,5,7(21),9(20),10,12,17-octaene (PubChem CID 71110389) has the molecular formula C33H27N7 and a molecular weight of 521.63 g/mol. Its IUPAC name is 16-methyl-2,8,14-triphenyl-2,4,6,8,10,12,14-heptazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3,5,7(21),9(20),10,12,17-octaene.

Molecular Properties

Compound Name16-methyl-2,8,14-triphenyl-2,4,6,8,10,12,14-heptazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3,5,7(21),9(20),10,12,17-octaene
PubChem CID71110389
Molecular FormulaC33H27N7
Molecular Weight521.63 g/mol
Exact Mass521.23
IUPAC Name16-methyl-2,8,14-triphenyl-2,4,6,8,10,12,14-heptazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3,5,7(21),9(20),10,12,17-octaene
SMILESCC1C=CC2=CC1N(c1ccccc1)c1cc(ncn1)N(c1ccccc1)c1cc(ncn1)N2c1ccccc1
InChIInChI=1S/C33H27N7/c1-24-17-18-28-19-29(24)39(26-13-7-3-8-14-26)31-21-33(37-23-35-31)40(27-15-9-4-10-16-27)32-20-30(34-22-36-32)38(28)25-11-5-2-6-12-25/h2-24,29H,1H3
InChIKeyTUTPHWCRXWOTIU-UHFFFAOYSA-N
XLogP7.48
TPSA61.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.63
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 16-methyl-2,8,14-triphenyl-2,4,6,8,10,12,14-heptazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3,5,7(21),9(20),10,12,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-methyl-2,8,14-triphenyl-2,4,6,8,10,12,14-heptazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3,5,7(21),9(20),10,12,17-octaene?
The IUPAC name of 16-methyl-2,8,14-triphenyl-2,4,6,8,10,12,14-heptazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3,5,7(21),9(20),10,12,17-octaene (CID 71110389) is 16-methyl-2,8,14-triphenyl-2,4,6,8,10,12,14-heptazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3,5,7(21),9(20),10,12,17-octaene.
What is the SMILES notation for 16-methyl-2,8,14-triphenyl-2,4,6,8,10,12,14-heptazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3,5,7(21),9(20),10,12,17-octaene?
The canonical SMILES for 16-methyl-2,8,14-triphenyl-2,4,6,8,10,12,14-heptazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3,5,7(21),9(20),10,12,17-octaene is CC1C=CC2=CC1N(c1ccccc1)c1cc(ncn1)N(c1ccccc1)c1cc(ncn1)N2c1ccccc1.
What is the InChIKey of 16-methyl-2,8,14-triphenyl-2,4,6,8,10,12,14-heptazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3,5,7(21),9(20),10,12,17-octaene?
The InChIKey is TUTPHWCRXWOTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N7/c1-24-17-18-28-19-29(24)39(26-13-7-3-8-14-26)31-21-33(37-23-35-31)40(27-15-9-4-10-16-27)32-20-30(34-22-36-32)38(28)25-11-5-2-6-12-25/h2-24,29H,1H3.
What are the key properties of 16-methyl-2,8,14-triphenyl-2,4,6,8,10,12,14-heptazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3,5,7(21),9(20),10,12,17-octaene?
16-methyl-2,8,14-triphenyl-2,4,6,8,10,12,14-heptazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3,5,7(21),9(20),10,12,17-octaene has a molecular weight of 521.63 g/mol, XLogP of 7.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-2,8,14-triphenyl-2,4,6,8,10,12,14-heptazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3,5,7(21),9(20),10,12,17-octaene is sourced from PubChem (CID 71110389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).