2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine

C58H32N4S — CID 159812104

IUPAC2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2cc(-c3nc(-c4ccc(-n5c6ccccc6c6ccc7cc8c9ccccc9n9c%10ccccc%10c(c7c65)c89)c5ccccc45)nc4c3sc3ccccc34)ccc2c1
InChIInChI=1S/C58H32N4S/c1-2-14-34-31-36(26-25-33(34)13-1)53-57-54(44-20-8-12-24-50(44)63-57)60-58(59-53)42-29-30-49(38-16-4-3-15-37(38)42)62-46-21-9-5-17-39(46)41-28-27-35-32-45-40-18-6-10-22-47(40)61-48-23-11-7-19-43(48)52(56(45)61)51(35)55(41)62/h1-32H
InChIKeyNLDUBTBSDHAXDC-UHFFFAOYSA-N
MW816.99 g/mol
LogP15.89
Rot. Bonds3

About 2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine

2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 159812104) has the molecular formula C58H32N4S and a molecular weight of 816.99 g/mol. Its IUPAC name is 2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID159812104
Molecular FormulaC58H32N4S
Molecular Weight816.99 g/mol
Exact Mass816.23
IUPAC Name2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2cc(-c3nc(-c4ccc(-n5c6ccccc6c6ccc7cc8c9ccccc9n9c%10ccccc%10c(c7c65)c89)c5ccccc45)nc4c3sc3ccccc34)ccc2c1
InChIInChI=1S/C58H32N4S/c1-2-14-34-31-36(26-25-33(34)13-1)53-57-54(44-20-8-12-24-50(44)63-57)60-58(59-53)42-29-30-49(38-16-4-3-15-37(38)42)62-46-21-9-5-17-39(46)41-28-27-35-32-45-40-18-6-10-22-47(40)61-48-23-11-7-19-43(48)52(56(45)61)51(35)55(41)62/h1-32H
InChIKeyNLDUBTBSDHAXDC-UHFFFAOYSA-N
XLogP15.89
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.99
LogP ≤ 515.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 157142217
2-[4-(14,19-diazaoctacyclo[17.10.1.02,18.03,15.04,13.07,12.020,25.026,30]triaconta-1(29),2(18),3(15),4(13),5,7,9,11,16,20,22,24,26(30),27-tetradecaen-14-yl)naphthalen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 149085173
2-(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),18,20,22-dodecaen-17-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(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),18,20,22-dodecaen-17-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-(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),18,20,22-dodecaen-17-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 157276230
2-(7-benzo[a]carbazol-11-yldibenzothiophen-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170412454
2-[4-(12,21-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22,24,26,28-tetradecaen-21-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130258135
4-naphthalen-2-yl-2-(5-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 138708684
2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 159919595
2-(5,19-diphenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;4-(5,19-diphenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(5,19-diphenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-(5,19-diphenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-(5,19-diphenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(5,19-diphenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 157118454
2-(1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaen-18-yl)-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 154936937
2-(7-benzo[b]carbazol-5-ylnaphtho[1,2-b][1]benzofuran-10-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 167424306
2-benzo[c]carbazol-7-yl-4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-benzo[c]carbazol-7-yl-2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-carbazol-9-yl-4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 159606149
4-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[4-(12,27-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-(12,27-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[4-(12,27-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 162044654

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 159812104) is 2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2cc(-c3nc(-c4ccc(-n5c6ccccc6c6ccc7cc8c9ccccc9n9c%10ccccc%10c(c7c65)c89)c5ccccc45)nc4c3sc3ccccc34)ccc2c1.
What is the InChIKey of 2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is NLDUBTBSDHAXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H32N4S/c1-2-14-34-31-36(26-25-33(34)13-1)53-57-54(44-20-8-12-24-50(44)63-57)60-58(59-53)42-29-30-49(38-16-4-3-15-37(38)42)62-46-21-9-5-17-39(46)41-28-27-35-32-45-40-18-6-10-22-47(40)61-48-23-11-7-19-43(48)52(56(45)61)51(35)55(41)62/h1-32H.
What are the key properties of 2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 816.99 g/mol, XLogP of 15.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)naphthalen-1-yl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 159812104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).