17-naphthalen-2-yl-19-phenyl-4-oxa-1,16,18-triazanonacyclo[20.13.2.02,14.03,11.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3(11),5,7,9,12,16,18,22(37),23,25(36),26,28,30,32,34-hexadecaene

C49H31N3O — CID 167032886

IUPAC17-naphthalen-2-yl-19-phenyl-4-oxa-1,16,18-triazanonacyclo[20.13.2.02,14.03,11.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3(11),5,7,9,12,16,18,22(37),23,25(36),26,28,30,32,34-hexadecaene
SMILESc1ccc(C2=NC(c3ccc4ccccc4c3)=NC3c4ccc5c(oc6ccccc65)c4-n4c5cc(ccc5c5cc6ccccc6cc54)CC23)cc1
InChIInChI=1S/C49H31N3O/c1-2-11-31(12-3-1)45-41-24-29-18-21-36-40-27-33-14-6-7-15-34(33)28-43(40)52(42(36)25-29)47-39(23-22-38-37-16-8-9-17-44(37)53-48(38)47)46(41)51-49(50-45)35-20-19-30-10-4-5-13-32(30)26-35/h1-23,25-28,41,46H,24H2
InChIKeyTWLUOZFXSAMBLP-UHFFFAOYSA-N
MW677.81 g/mol
LogP12.15
Rot. Bonds2

About 17-naphthalen-2-yl-19-phenyl-4-oxa-1,16,18-triazanonacyclo[20.13.2.02,14.03,11.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3(11),5,7,9,12,16,18,22(37),23,25(36),26,28,30,32,34-hexadecaene

17-naphthalen-2-yl-19-phenyl-4-oxa-1,16,18-triazanonacyclo[20.13.2.02,14.03,11.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3(11),5,7,9,12,16,18,22(37),23,25(36),26,28,30,32,34-hexadecaene (PubChem CID 167032886) has the molecular formula C49H31N3O and a molecular weight of 677.81 g/mol. Its IUPAC name is 17-naphthalen-2-yl-19-phenyl-4-oxa-1,16,18-triazanonacyclo[20.13.2.02,14.03,11.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3(11),5,7,9,12,16,18,22(37),23,25(36),26,28,30,32,34-hexadecaene.

Molecular Properties

Compound Name17-naphthalen-2-yl-19-phenyl-4-oxa-1,16,18-triazanonacyclo[20.13.2.02,14.03,11.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3(11),5,7,9,12,16,18,22(37),23,25(36),26,28,30,32,34-hexadecaene
PubChem CID167032886
Molecular FormulaC49H31N3O
Molecular Weight677.81 g/mol
Exact Mass677.25
IUPAC Name17-naphthalen-2-yl-19-phenyl-4-oxa-1,16,18-triazanonacyclo[20.13.2.02,14.03,11.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3(11),5,7,9,12,16,18,22(37),23,25(36),26,28,30,32,34-hexadecaene
SMILESc1ccc(C2=NC(c3ccc4ccccc4c3)=NC3c4ccc5c(oc6ccccc65)c4-n4c5cc(ccc5c5cc6ccccc6cc54)CC23)cc1
InChIInChI=1S/C49H31N3O/c1-2-11-31(12-3-1)45-41-24-29-18-21-36-40-27-33-14-6-7-15-34(33)28-43(40)52(42(36)25-29)47-39(23-22-38-37-16-8-9-17-44(37)53-48(38)47)46(41)51-49(50-45)35-20-19-30-10-4-5-13-32(30)26-35/h1-23,25-28,41,46H,24H2
InChIKeyTWLUOZFXSAMBLP-UHFFFAOYSA-N
XLogP12.15
TPSA42.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.81
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 17-naphthalen-2-yl-19-phenyl-4-oxa-1,16,18-triazanonacyclo[20.13.2.02,14.03,11.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3(11),5,7,9,12,16,18,22(37),23,25(36),26,28,30,32,34-hexadecaene with MolForge

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Related Compounds

12-[3-[5-ethyl-6-(9-phenylcarbazol-4-yl)-2-(4-phenylphenyl)-4,5-dihydropyrimidin-4-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 167043642
5-[3-[(7E)-4-dibenzofuran-4-yl-5-methyl-2-(4-phenylphenyl)-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole
CID 166700384
5-[3-[(7E)-4-dibenzothiophen-4-yl-5-methyl-2-naphthalen-2-yl-5,6-dihydro-1,3-diazocin-8-yl]dibenzofuran-4-yl]benzo[b]carbazole
CID 166700225
12-[4-[5-ethyl-6-naphthalen-2-yl-4-(9-phenylcarbazol-3-yl)-4,5-dihydropyrimidin-2-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 155042921
4-(4-chlorodibenzofuran-2-yl)-5-ethyl-2-naphthalen-2-yl-6-phenyl-4,5-dihydropyrimidine
CID 155042592
5-[4-[4-naphthalen-2-yl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-2-yl]benzo[b]carbazole
CID 166699268
5-[3-(2-dibenzothiophen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]benzo[b]carbazole
CID 155037887
5-[2-dibenzofuran-4-yl-4-(6-naphthalen-2-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]benzo[b]carbazole
CID 155474715
5-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-phenyl-1,2,5,6-tetrahydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole
CID 174004499
12-[4-[5-ethyl-2-(3-phenylphenyl)-4-(4-phenylphenyl)-4,5-dihydropyrimidin-6-yl]dibenzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 166699038
5-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]benzo[b]carbazole
CID 166699493
5-[2-[6-naphthalen-2-yl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]dibenzofuran-4-yl]benzo[b]carbazole
CID 166699320

Frequently Asked Questions

What is the IUPAC name of 17-naphthalen-2-yl-19-phenyl-4-oxa-1,16,18-triazanonacyclo[20.13.2.02,14.03,11.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3(11),5,7,9,12,16,18,22(37),23,25(36),26,28,30,32,34-hexadecaene?
The IUPAC name of 17-naphthalen-2-yl-19-phenyl-4-oxa-1,16,18-triazanonacyclo[20.13.2.02,14.03,11.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3(11),5,7,9,12,16,18,22(37),23,25(36),26,28,30,32,34-hexadecaene (CID 167032886) is 17-naphthalen-2-yl-19-phenyl-4-oxa-1,16,18-triazanonacyclo[20.13.2.02,14.03,11.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3(11),5,7,9,12,16,18,22(37),23,25(36),26,28,30,32,34-hexadecaene.
What is the SMILES notation for 17-naphthalen-2-yl-19-phenyl-4-oxa-1,16,18-triazanonacyclo[20.13.2.02,14.03,11.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3(11),5,7,9,12,16,18,22(37),23,25(36),26,28,30,32,34-hexadecaene?
The canonical SMILES for 17-naphthalen-2-yl-19-phenyl-4-oxa-1,16,18-triazanonacyclo[20.13.2.02,14.03,11.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3(11),5,7,9,12,16,18,22(37),23,25(36),26,28,30,32,34-hexadecaene is c1ccc(C2=NC(c3ccc4ccccc4c3)=NC3c4ccc5c(oc6ccccc65)c4-n4c5cc(ccc5c5cc6ccccc6cc54)CC23)cc1.
What is the InChIKey of 17-naphthalen-2-yl-19-phenyl-4-oxa-1,16,18-triazanonacyclo[20.13.2.02,14.03,11.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3(11),5,7,9,12,16,18,22(37),23,25(36),26,28,30,32,34-hexadecaene?
The InChIKey is TWLUOZFXSAMBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3O/c1-2-11-31(12-3-1)45-41-24-29-18-21-36-40-27-33-14-6-7-15-34(33)28-43(40)52(42(36)25-29)47-39(23-22-38-37-16-8-9-17-44(37)53-48(38)47)46(41)51-49(50-45)35-20-19-30-10-4-5-13-32(30)26-35/h1-23,25-28,41,46H,24H2.
What are the key properties of 17-naphthalen-2-yl-19-phenyl-4-oxa-1,16,18-triazanonacyclo[20.13.2.02,14.03,11.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3(11),5,7,9,12,16,18,22(37),23,25(36),26,28,30,32,34-hexadecaene?
17-naphthalen-2-yl-19-phenyl-4-oxa-1,16,18-triazanonacyclo[20.13.2.02,14.03,11.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3(11),5,7,9,12,16,18,22(37),23,25(36),26,28,30,32,34-hexadecaene has a molecular weight of 677.81 g/mol, XLogP of 12.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-naphthalen-2-yl-19-phenyl-4-oxa-1,16,18-triazanonacyclo[20.13.2.02,14.03,11.05,10.015,20.025,36.026,35.028,33]heptatriaconta-2(14),3(11),5,7,9,12,16,18,22(37),23,25(36),26,28,30,32,34-hexadecaene is sourced from PubChem (CID 167032886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).