29-(2,6-diphenylpyrimidin-4-yl)-9,23-dithia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.017,22]nonacosa-1(28),2(10),3,5,7,11,13,15(27),16(24),17,19,21,25-tridecaene

C42H23N3S2 — CID 130381993

IUPAC29-(2,6-diphenylpyrimidin-4-yl)-9,23-dithia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.017,22]nonacosa-1(28),2(10),3,5,7,11,13,15(27),16(24),17,19,21,25-tridecaene
SMILESc1ccc(-c2cc(-n3c4cc5sc6ccccc6c5c5ccc6cc7sc8ccccc8c7c3c6c54)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C42H23N3S2/c1-3-11-24(12-4-1)30-22-36(44-42(43-30)25-13-5-2-6-14-25)45-31-23-35-38(27-15-7-9-17-32(27)47-35)29-20-19-26-21-34-40(41(45)37(26)39(29)31)28-16-8-10-18-33(28)46-34/h1-23H
InChIKeyHMQXRYFPYJJVQG-UHFFFAOYSA-N
MW633.80 g/mol
LogP12.23
Rot. Bonds3

About 29-(2,6-diphenylpyrimidin-4-yl)-9,23-dithia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.017,22]nonacosa-1(28),2(10),3,5,7,11,13,15(27),16(24),17,19,21,25-tridecaene

29-(2,6-diphenylpyrimidin-4-yl)-9,23-dithia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.017,22]nonacosa-1(28),2(10),3,5,7,11,13,15(27),16(24),17,19,21,25-tridecaene (PubChem CID 130381993) has the molecular formula C42H23N3S2 and a molecular weight of 633.80 g/mol. Its IUPAC name is 29-(2,6-diphenylpyrimidin-4-yl)-9,23-dithia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.017,22]nonacosa-1(28),2(10),3,5,7,11,13,15(27),16(24),17,19,21,25-tridecaene.

Molecular Properties

Compound Name29-(2,6-diphenylpyrimidin-4-yl)-9,23-dithia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.017,22]nonacosa-1(28),2(10),3,5,7,11,13,15(27),16(24),17,19,21,25-tridecaene
PubChem CID130381993
Molecular FormulaC42H23N3S2
Molecular Weight633.80 g/mol
Exact Mass633.13
IUPAC Name29-(2,6-diphenylpyrimidin-4-yl)-9,23-dithia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.017,22]nonacosa-1(28),2(10),3,5,7,11,13,15(27),16(24),17,19,21,25-tridecaene
SMILESc1ccc(-c2cc(-n3c4cc5sc6ccccc6c5c5ccc6cc7sc8ccccc8c7c3c6c54)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C42H23N3S2/c1-3-11-24(12-4-1)30-22-36(44-42(43-30)25-13-5-2-6-14-25)45-31-23-35-38(27-15-7-9-17-32(27)47-35)29-20-19-26-21-34-40(41(45)37(26)39(29)31)28-16-8-10-18-33(28)46-34/h1-23H
InChIKeyHMQXRYFPYJJVQG-UHFFFAOYSA-N
XLogP12.23
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.80
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 29-(2,6-diphenylpyrimidin-4-yl)-9,23-dithia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.017,22]nonacosa-1(28),2(10),3,5,7,11,13,15(27),16(24),17,19,21,25-tridecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 160586357
16-(2,6-diphenylpyrimidin-4-yl)-10-thia-16-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,11,13,15(23),17,19,21-undecaene
CID 122466029
24-(2,6-diphenylpyrimidin-4-yl)-24-azahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),18,20,22-dodecaene
CID 121432185
12-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-11-phenylindolo[2,3-a]carbazole
CID 90085719
21-(2,6-diphenylpyrimidin-4-yl)-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635139
18-(2,6-diphenylpyrimidin-4-yl)-9-oxa-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
CID 118634800
12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-[1]benzothiolo[3,2-a]carbazole
CID 121287146
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
16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 122466032
12-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-11-(3-phenylphenyl)indolo[2,3-a]carbazole
CID 166591679
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 147976679

Frequently Asked Questions

What is the IUPAC name of 29-(2,6-diphenylpyrimidin-4-yl)-9,23-dithia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.017,22]nonacosa-1(28),2(10),3,5,7,11,13,15(27),16(24),17,19,21,25-tridecaene?
The IUPAC name of 29-(2,6-diphenylpyrimidin-4-yl)-9,23-dithia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.017,22]nonacosa-1(28),2(10),3,5,7,11,13,15(27),16(24),17,19,21,25-tridecaene (CID 130381993) is 29-(2,6-diphenylpyrimidin-4-yl)-9,23-dithia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.017,22]nonacosa-1(28),2(10),3,5,7,11,13,15(27),16(24),17,19,21,25-tridecaene.
What is the SMILES notation for 29-(2,6-diphenylpyrimidin-4-yl)-9,23-dithia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.017,22]nonacosa-1(28),2(10),3,5,7,11,13,15(27),16(24),17,19,21,25-tridecaene?
The canonical SMILES for 29-(2,6-diphenylpyrimidin-4-yl)-9,23-dithia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.017,22]nonacosa-1(28),2(10),3,5,7,11,13,15(27),16(24),17,19,21,25-tridecaene is c1ccc(-c2cc(-n3c4cc5sc6ccccc6c5c5ccc6cc7sc8ccccc8c7c3c6c54)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 29-(2,6-diphenylpyrimidin-4-yl)-9,23-dithia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.017,22]nonacosa-1(28),2(10),3,5,7,11,13,15(27),16(24),17,19,21,25-tridecaene?
The InChIKey is HMQXRYFPYJJVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N3S2/c1-3-11-24(12-4-1)30-22-36(44-42(43-30)25-13-5-2-6-14-25)45-31-23-35-38(27-15-7-9-17-32(27)47-35)29-20-19-26-21-34-40(41(45)37(26)39(29)31)28-16-8-10-18-33(28)46-34/h1-23H.
What are the key properties of 29-(2,6-diphenylpyrimidin-4-yl)-9,23-dithia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.017,22]nonacosa-1(28),2(10),3,5,7,11,13,15(27),16(24),17,19,21,25-tridecaene?
29-(2,6-diphenylpyrimidin-4-yl)-9,23-dithia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.017,22]nonacosa-1(28),2(10),3,5,7,11,13,15(27),16(24),17,19,21,25-tridecaene has a molecular weight of 633.80 g/mol, XLogP of 12.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 29-(2,6-diphenylpyrimidin-4-yl)-9,23-dithia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.017,22]nonacosa-1(28),2(10),3,5,7,11,13,15(27),16(24),17,19,21,25-tridecaene is sourced from PubChem (CID 130381993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).