2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaene;4-phenyl-2-(21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine

C92H53ClN8S2 — CID 157250149

IUPAC2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaene;4-phenyl-2-(21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1nc(-c2ccccc2)c2sc3ccccc3c2n1.c1ccc(-c2ccc3[nH]c4c(cc5c6ccccc6n6c7ccccc7c4c56)c3c2)cc1.c1ccc(-c2ccc3c(c2)c2cc4c5ccccc5n5c6ccccc6c(c2n3-c2nc(-c3ccccc3)c3sc6ccccc6c3n2)c45)cc1
InChIInChI=1S/C46H26N4S.C30H18N2.C16H9ClN2S/c1-3-13-27(14-4-1)29-23-24-38-33(25-29)35-26-34-30-17-7-10-20-36(30)49-37-21-11-8-18-31(37)40(43(34)49)44(35)50(38)46-47-41(28-15-5-2-6-16-28)45-42(48-46)32-19-9-12-22-39(32)51-45;1-2-8-18(9-3-1)19-14-15-25-22(16-19)23-17-24-20-10-4-6-12-26(20)32-27-13-7-5-11-21(27)28(30(24)32)29(23)31-25;17-16-18-13(10-6-2-1-3-7-10)15-14(19-16)11-8-4-5-9-12(11)20-15/h1-26H;1-17,31H;1-9H
InChIKeyAWFZDVRAIKYYMU-UHFFFAOYSA-N
MW1370.08 g/mol
LogP25.73
Rot. Bonds5

About 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaene;4-phenyl-2-(21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine

2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaene;4-phenyl-2-(21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 157250149) has the molecular formula C92H53ClN8S2 and a molecular weight of 1370.08 g/mol. Its IUPAC name is 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaene;4-phenyl-2-(21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaene;4-phenyl-2-(21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID157250149
Molecular FormulaC92H53ClN8S2
Molecular Weight1370.08 g/mol
Exact Mass1368.35
IUPAC Name2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaene;4-phenyl-2-(21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1nc(-c2ccccc2)c2sc3ccccc3c2n1.c1ccc(-c2ccc3[nH]c4c(cc5c6ccccc6n6c7ccccc7c4c56)c3c2)cc1.c1ccc(-c2ccc3c(c2)c2cc4c5ccccc5n5c6ccccc6c(c2n3-c2nc(-c3ccccc3)c3sc6ccccc6c3n2)c45)cc1
InChIInChI=1S/C46H26N4S.C30H18N2.C16H9ClN2S/c1-3-13-27(14-4-1)29-23-24-38-33(25-29)35-26-34-30-17-7-10-20-36(30)49-37-21-11-8-18-31(37)40(43(34)49)44(35)50(38)46-47-41(28-15-5-2-6-16-28)45-42(48-46)32-19-9-12-22-39(32)51-45;1-2-8-18(9-3-1)19-14-15-25-22(16-19)23-17-24-20-10-4-6-12-26(20)32-27-13-7-5-11-21(27)28(30(24)32)29(23)31-25;17-16-18-13(10-6-2-1-3-7-10)15-14(19-16)11-8-4-5-9-12(11)20-15/h1-26H;1-17,31H;1-9H
InChIKeyAWFZDVRAIKYYMU-UHFFFAOYSA-N
XLogP25.73
TPSA81.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001370.08
LogP ≤ 525.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaene;4-phenyl-2-(21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

5-[3-([1]Benzothiolo[3,2-c]carbazol-5-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 68009709
7-(6-Dibenzothiophen-2-yl-2-pyridinyl)-5-[6-(6,7-dihydrodibenzothiophen-2-yl)-2-pyridinyl]indolo[2,3-b]carbazole
CID 68207013
5-(6-Phenyl-2-pyridinyl)-12-[8-[12-(6-phenyl-2-pyridinyl)indolo[3,2-c]carbazol-5-yl]dibenzothiophen-2-yl]indolo[3,2-c]carbazole
CID 88917525
12-(6-Dibenzothiophen-2-yl-2-pyridinyl)-5-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole
CID 88949813
5,12-Bis[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole
CID 88949864
5-[4-Dibenzothiophen-2-yl-6-(6,7-dihydrodibenzothiophen-2-yl)-1,3,5-triazin-2-yl]-12-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole
CID 88950430
5-[4-Dibenzothiophen-2-yl-6-(6,7-dihydrodibenzothiophen-2-yl)-1,3,5-triazin-2-yl]-12-(6-dibenzothiophen-2-yl-2-pyridinyl)indolo[3,2-c]carbazole
CID 88950431
10-[6-[6-(3-Carbazol-9-ylphenyl)indolo[2,3-b]indol-5-yl]-2-pyridinyl]-[1]benzothiolo[3,2-b]indole
CID 89692725
10-[2-[4-([1]Benzothiolo[3,2-b]indol-10-yl)-6-(5-phenylindolo[3,2-b]indol-10-yl)pyrimidin-2-yl]-6-(5-phenylindolo[3,2-b]indol-10-yl)pyrimidin-4-yl]-[1]benzothiolo[3,2-b]indole
CID 89716548
9-Dibenzothiophen-1-yl-3-[2-(9-dibenzothiophen-1-ylcarbazol-3-yl)-6-phenylpyrimidin-4-yl]carbazole
CID 90294489
15-(4,6-Diphenyl-1,3,5-triazin-2-yl)-4-thia-15,19-diazaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.020,25]heptacosa-1(16),2(14),3(11),5,7,9,12,17,20,22,24,26-dodecaene
CID 90419290
10-(4,6-Diphenyl-1,3,5-triazin-2-yl)-19-thia-1,10-diazanonacyclo[20.10.1.02,21.03,11.04,9.012,20.013,18.026,33.027,32]tritriaconta-2(21),3(11),4,6,8,12(20),13,15,17,22,24,26(33),27,29,31-pentadecaene
CID 117726031

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaene;4-phenyl-2-(21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaene;4-phenyl-2-(21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 157250149) is 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaene;4-phenyl-2-(21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaene;4-phenyl-2-(21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaene;4-phenyl-2-(21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine is Clc1nc(-c2ccccc2)c2sc3ccccc3c2n1.c1ccc(-c2ccc3[nH]c4c(cc5c6ccccc6n6c7ccccc7c4c56)c3c2)cc1.c1ccc(-c2ccc3c(c2)c2cc4c5ccccc5n5c6ccccc6c(c2n3-c2nc(-c3ccccc3)c3sc6ccccc6c3n2)c45)cc1.
What is the InChIKey of 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaene;4-phenyl-2-(21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is AWFZDVRAIKYYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4S.C30H18N2.C16H9ClN2S/c1-3-13-27(14-4-1)29-23-24-38-33(25-29)35-26-34-30-17-7-10-20-36(30)49-37-21-11-8-18-31(37)40(43(34)49)44(35)50(38)46-47-41(28-15-5-2-6-16-28)45-42(48-46)32-19-9-12-22-39(32)51-45;1-2-8-18(9-3-1)19-14-15-25-22(16-19)23-17-24-20-10-4-6-12-26(20)32-27-13-7-5-11-21(27)28(30(24)32)29(23)31-25;17-16-18-13(10-6-2-1-3-7-10)15-14(19-16)11-8-4-5-9-12(11)20-15/h1-26H;1-17,31H;1-9H.
What are the key properties of 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaene;4-phenyl-2-(21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine?
2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaene;4-phenyl-2-(21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 1370.08 g/mol, XLogP of 25.73, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaene;4-phenyl-2-(21-phenyl-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18(23),19,21-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 157250149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).