3-(2,4-diphenylpyrimidin-5-yl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene

C42H25N3S — CID 126737856

IUPAC3-(2,4-diphenylpyrimidin-5-yl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
SMILESc1ccc(-c2ncc(-n3c4ccccc4c4c5ccccc5c5c(ccc6sc7ccccc7c65)c43)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C42H25N3S/c1-3-13-26(14-4-1)40-34(25-43-42(44-40)27-15-5-2-6-16-27)45-33-21-11-9-19-30(33)38-29-18-8-7-17-28(29)37-32(41(38)45)23-24-36-39(37)31-20-10-12-22-35(31)46-36/h1-25H
InChIKeyXTBGRGFVEFBLHN-UHFFFAOYSA-N
MW603.75 g/mol
LogP11.58
Rot. Bonds3

About 3-(2,4-diphenylpyrimidin-5-yl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene

3-(2,4-diphenylpyrimidin-5-yl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene (PubChem CID 126737856) has the molecular formula C42H25N3S and a molecular weight of 603.75 g/mol. Its IUPAC name is 3-(2,4-diphenylpyrimidin-5-yl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene.

Molecular Properties

Compound Name3-(2,4-diphenylpyrimidin-5-yl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
PubChem CID126737856
Molecular FormulaC42H25N3S
Molecular Weight603.75 g/mol
Exact Mass603.18
IUPAC Name3-(2,4-diphenylpyrimidin-5-yl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
SMILESc1ccc(-c2ncc(-n3c4ccccc4c4c5ccccc5c5c(ccc6sc7ccccc7c65)c43)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C42H25N3S/c1-3-13-26(14-4-1)40-34(25-43-42(44-40)27-15-5-2-6-16-27)45-33-21-11-9-19-30(33)38-29-18-8-7-17-28(29)37-32(41(38)45)23-24-36-39(37)31-20-10-12-22-35(31)46-36/h1-25H
InChIKeyXTBGRGFVEFBLHN-UHFFFAOYSA-N
XLogP11.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.75
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2,4-diphenylpyrimidin-5-yl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene with MolForge

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Related Compounds

3-(2,4-diphenylpyrimidin-5-yl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene
CID 87414573
12-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130333571
16-(2,4-diphenylpyrimidin-5-yl)-24-phenyl-16,24-diazahexacyclo[12.10.0.02,7.08,13.015,23.017,22]tetracosa-1(14),2,4,6,8,10,12,15(23),17,19,21-undecaene
CID 144609206
4-(2,4-diphenylpyrimidin-5-yl)-19,19-dimethyl-15-thia-4-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18(26),20,22,24-dodecaene
CID 163774483
18-(2,4-diphenylquinazolin-6-yl)-9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene
CID 146610830
18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene
CID 146610226
14-(3,5-dimethylphenyl)-29-(2,4-diphenylpyrimidin-5-yl)-18-thia-14,29-diazaoctacyclo[15.14.0.03,15.04,13.07,12.019,31.022,30.023,28]hentriaconta-1(17),2,4(13),5,7,9,11,15,19(31),20,22(30),23,25,27-tetradecaene
CID 130398060
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,28-dithia-9-azaoctacyclo[18.11.0.02,10.03,8.011,19.013,18.021,29.022,27]hentriaconta-1,3,5,7,10,13,15,17,19,21(29),22,24,26,30-tetradecaene
CID 146610436
4-bromo-9-(2,4-diphenylpyrimidin-5-yl)carbazole
CID 118587876
12-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130334120
14-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 145067395
15-(3-phenylquinoxalin-2-yl)-9-thia-15-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene
CID 118657591

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-diphenylpyrimidin-5-yl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene?
The IUPAC name of 3-(2,4-diphenylpyrimidin-5-yl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene (CID 126737856) is 3-(2,4-diphenylpyrimidin-5-yl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene.
What is the SMILES notation for 3-(2,4-diphenylpyrimidin-5-yl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene?
The canonical SMILES for 3-(2,4-diphenylpyrimidin-5-yl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene is c1ccc(-c2ncc(-n3c4ccccc4c4c5ccccc5c5c(ccc6sc7ccccc7c65)c43)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-(2,4-diphenylpyrimidin-5-yl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene?
The InChIKey is XTBGRGFVEFBLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3S/c1-3-13-26(14-4-1)40-34(25-43-42(44-40)27-15-5-2-6-16-27)45-33-21-11-9-19-30(33)38-29-18-8-7-17-28(29)37-32(41(38)45)23-24-36-39(37)31-20-10-12-22-35(31)46-36/h1-25H.
What are the key properties of 3-(2,4-diphenylpyrimidin-5-yl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene?
3-(2,4-diphenylpyrimidin-5-yl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene has a molecular weight of 603.75 g/mol, XLogP of 11.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-diphenylpyrimidin-5-yl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene is sourced from PubChem (CID 126737856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).