29-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-3,24-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene

C46H25N3S2 — CID 130381867

IUPAC29-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-3,24-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene
SMILESc1ccc(-c2cc(-n3c4c5sc6ccccc6c5cc5ccc6cc7c8ccccc8sc7c3c6c54)nc(-c3cccc4ccccc34)n2)cc1
InChIInChI=1S/C46H25N3S2/c1-2-12-27(13-3-1)36-25-39(48-46(47-36)33-18-10-14-26-11-4-5-15-30(26)33)49-42-40-28(23-34-31-16-6-8-19-37(31)50-44(34)42)21-22-29-24-35-32-17-7-9-20-38(32)51-45(35)43(49)41(29)40/h1-25H
InChIKeyDAGKVEMDUOWZLS-UHFFFAOYSA-N
MW683.86 g/mol
LogP13.39
Rot. Bonds3

About 29-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-3,24-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene

29-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-3,24-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene (PubChem CID 130381867) has the molecular formula C46H25N3S2 and a molecular weight of 683.86 g/mol. Its IUPAC name is 29-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-3,24-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene.

Molecular Properties

Compound Name29-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-3,24-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene
PubChem CID130381867
Molecular FormulaC46H25N3S2
Molecular Weight683.86 g/mol
Exact Mass683.15
IUPAC Name29-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-3,24-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene
SMILESc1ccc(-c2cc(-n3c4c5sc6ccccc6c5cc5ccc6cc7c8ccccc8sc7c3c6c54)nc(-c3cccc4ccccc34)n2)cc1
InChIInChI=1S/C46H25N3S2/c1-2-12-27(13-3-1)36-25-39(48-46(47-36)33-18-10-14-26-11-4-5-15-30(26)33)49-42-40-28(23-34-31-16-6-8-19-37(31)50-44(34)42)21-22-29-24-35-32-17-7-9-20-38(32)51-45(35)43(49)41(29)40/h1-25H
InChIKeyDAGKVEMDUOWZLS-UHFFFAOYSA-N
XLogP13.39
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.86
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 29-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-3,24-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene with MolForge

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Related Compounds

11-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 155790816
2-dibenzothiophen-1-yl-4,6-diphenylpyrimidine
CID 134199317
8-dibenzothiophen-4-yl-7-(4,6-diphenylpyrimidin-2-yl)benzo[c]carbazole
CID 142571610
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-2,6-diphenylpyrimidine
CID 171582581
2-[6-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-1-yl]-4,6-diphenylpyrimidine
CID 155328556
9-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 140937249
9-[4-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]carbazole
CID 129225566
2-[6-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 155328999
4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine
CID 171584432
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 154968462
2-dibenzothiophen-4-yl-4-naphthalen-1-yl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 177112658
22-(2,6-diphenylpyrimidin-4-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 126621491

Frequently Asked Questions

What is the IUPAC name of 29-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-3,24-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene?
The IUPAC name of 29-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-3,24-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene (CID 130381867) is 29-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-3,24-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene.
What is the SMILES notation for 29-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-3,24-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene?
The canonical SMILES for 29-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-3,24-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene is c1ccc(-c2cc(-n3c4c5sc6ccccc6c5cc5ccc6cc7c8ccccc8sc7c3c6c54)nc(-c3cccc4ccccc34)n2)cc1.
What is the InChIKey of 29-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-3,24-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene?
The InChIKey is DAGKVEMDUOWZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H25N3S2/c1-2-12-27(13-3-1)36-25-39(48-46(47-36)33-18-10-14-26-11-4-5-15-30(26)33)49-42-40-28(23-34-31-16-6-8-19-37(31)50-44(34)42)21-22-29-24-35-32-17-7-9-20-38(32)51-45(35)43(49)41(29)40/h1-25H.
What are the key properties of 29-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-3,24-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene?
29-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-3,24-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene has a molecular weight of 683.86 g/mol, XLogP of 13.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 29-(2-naphthalen-1-yl-6-phenylpyrimidin-4-yl)-3,24-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene is sourced from PubChem (CID 130381867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).