19-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene

C48H29N3S2 — CID 142290028

IUPAC19-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene
SMILESc1ccc(-c2ccc(C3NC(n4c5ccccc5c5ccc6c(ccc7ccc8sc9ccccc9c8c76)c54)=Nc4c3sc3ccccc43)cc2)cc1
InChIInChI=1S/C48H29N3S2/c1-2-10-28(11-3-1)29-18-20-31(21-19-29)44-47-45(37-14-6-9-17-40(37)53-47)50-48(49-44)51-38-15-7-4-12-32(38)34-26-25-33-35(46(34)51)24-22-30-23-27-41-43(42(30)33)36-13-5-8-16-39(36)52-41/h1-27,44H,(H,49,50)
InChIKeyGCKHOIYJEHTWHK-UHFFFAOYSA-N
MW711.92 g/mol
LogP13.58
Rot. Bonds2

About 19-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene

19-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene (PubChem CID 142290028) has the molecular formula C48H29N3S2 and a molecular weight of 711.92 g/mol. Its IUPAC name is 19-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene.

Molecular Properties

Compound Name19-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene
PubChem CID142290028
Molecular FormulaC48H29N3S2
Molecular Weight711.92 g/mol
Exact Mass711.18
IUPAC Name19-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene
SMILESc1ccc(-c2ccc(C3NC(n4c5ccccc5c5ccc6c(ccc7ccc8sc9ccccc9c8c76)c54)=Nc4c3sc3ccccc43)cc2)cc1
InChIInChI=1S/C48H29N3S2/c1-2-10-28(11-3-1)29-18-20-31(21-19-29)44-47-45(37-14-6-9-17-40(37)53-47)50-48(49-44)51-38-15-7-4-12-32(38)34-26-25-33-35(46(34)51)24-22-30-23-27-41-43(42(30)33)36-13-5-8-16-39(36)52-41/h1-27,44H,(H,49,50)
InChIKeyGCKHOIYJEHTWHK-UHFFFAOYSA-N
XLogP13.58
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.92
LogP ≤ 513.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 19-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene with MolForge

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Related Compounds

25-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene
CID 142289665
12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193517
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
12-phenyl-15-(4-phenylphenyl)-24-thia-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
CID 144705068
12-[4-(3,5-diphenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 118503100
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 147976679
19-(4,6-diphenylquinazolin-2-yl)-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene;5-(4-phenylquinazolin-2-yl)-19-thia-5-azaheptacyclo[15.11.0.02,14.04,12.06,11.018,26.020,25]octacosa-1(17),2,4(12),6,8,10,13,15,18(26),20,22,24,27-tridecaene;11-(4-phenylquinazolin-2-yl)-19-thia-11-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene
CID 159696399
N-(3-naphtho[2,1-b][1]benzothiol-1-ylphenyl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
CID 168807456
8-(9-dibenzothiophen-1-ylcarbazol-3-yl)-11-(3-phenylphenyl)benzo[a]carbazole
CID 167243638
N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
CID 170042092
25-(3-carbazol-9-ylphenyl)-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene
CID 142289589
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

Frequently Asked Questions

What is the IUPAC name of 19-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene?
The IUPAC name of 19-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene (CID 142290028) is 19-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene.
What is the SMILES notation for 19-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene?
The canonical SMILES for 19-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene is c1ccc(-c2ccc(C3NC(n4c5ccccc5c5ccc6c(ccc7ccc8sc9ccccc9c8c76)c54)=Nc4c3sc3ccccc43)cc2)cc1.
What is the InChIKey of 19-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene?
The InChIKey is GCKHOIYJEHTWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3S2/c1-2-10-28(11-3-1)29-18-20-31(21-19-29)44-47-45(37-14-6-9-17-40(37)53-47)50-48(49-44)51-38-15-7-4-12-32(38)34-26-25-33-35(46(34)51)24-22-30-23-27-41-43(42(30)33)36-13-5-8-16-39(36)52-41/h1-27,44H,(H,49,50).
What are the key properties of 19-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene?
19-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene has a molecular weight of 711.92 g/mol, XLogP of 13.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[4-(4-phenylphenyl)-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaene is sourced from PubChem (CID 142290028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).