6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;21-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene;21-(3-phenylquinoxalin-2-yl)-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene

C135H82N10S3 — CID 157127242

IUPAC6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;21-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene;21-(3-phenylquinoxalin-2-yl)-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc5c4sc4ccccc4n4c6ccc7ccccc7c6c6cccc5c64)nc4ccccc34)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4sc4ccccc4n4c6ccccc6c6cccc5c64)cc3)n2)cc1.c1ccc(-c2nc3ccccc3nc2-c2cccc3c2sc2ccccc2n2c4ccc5ccccc5c4c4cccc3c42)cc1
InChIInChI=1S/C48H29N3S.C45H28N4S.C42H25N3S/c1-2-12-30(13-3-1)31-24-26-33(27-25-31)45-37-16-6-7-21-40(37)49-48(50-45)39-20-11-18-36-35-17-10-19-38-44-34-15-5-4-14-32(34)28-29-42(44)51(46(35)38)41-22-8-9-23-43(41)52-47(36)39;1-3-13-30(14-4-1)43-46-44(31-15-5-2-6-16-31)48-45(47-43)32-27-25-29(26-28-32)33-18-11-21-37-36-20-12-19-35-34-17-7-8-22-38(34)49(41(35)36)39-23-9-10-24-40(39)50-42(33)37;1-2-13-27(14-3-1)39-40(44-34-21-7-6-20-33(34)43-39)32-19-11-17-30-29-16-10-18-31-38-28-15-5-4-12-26(28)24-25-36(38)45(41(29)31)35-22-8-9-23-37(35)46-42(30)32/h1-29H;1-28H;1-25H
InChIKeyAIQMSURTBNNTQN-UHFFFAOYSA-N
MW1940.41 g/mol
LogP36.91
Rot. Bonds9

About 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;21-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene;21-(3-phenylquinoxalin-2-yl)-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene

6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;21-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene;21-(3-phenylquinoxalin-2-yl)-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene (PubChem CID 157127242) has the molecular formula C135H82N10S3 and a molecular weight of 1940.41 g/mol. Its IUPAC name is 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;21-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene;21-(3-phenylquinoxalin-2-yl)-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene.

Molecular Properties

Compound Name6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;21-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene;21-(3-phenylquinoxalin-2-yl)-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene
PubChem CID157127242
Molecular FormulaC135H82N10S3
Molecular Weight1940.41 g/mol
Exact Mass1938.59
IUPAC Name6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;21-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene;21-(3-phenylquinoxalin-2-yl)-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc5c4sc4ccccc4n4c6ccc7ccccc7c6c6cccc5c64)nc4ccccc34)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4sc4ccccc4n4c6ccccc6c6cccc5c64)cc3)n2)cc1.c1ccc(-c2nc3ccccc3nc2-c2cccc3c2sc2ccccc2n2c4ccc5ccccc5c4c4cccc3c42)cc1
InChIInChI=1S/C48H29N3S.C45H28N4S.C42H25N3S/c1-2-12-30(13-3-1)31-24-26-33(27-25-31)45-37-16-6-7-21-40(37)49-48(50-45)39-20-11-18-36-35-17-10-19-38-44-34-15-5-4-14-32(34)28-29-42(44)51(46(35)38)41-22-8-9-23-43(41)52-47(36)39;1-3-13-30(14-4-1)43-46-44(31-15-5-2-6-16-31)48-45(47-43)32-27-25-29(26-28-32)33-18-11-21-37-36-20-12-19-35-34-17-7-8-22-38(34)49(41(35)36)39-23-9-10-24-40(39)50-42(33)37;1-2-13-27(14-3-1)39-40(44-34-21-7-6-20-33(34)43-39)32-19-11-17-30-29-16-10-18-31-38-28-15-5-4-12-26(28)24-25-36(38)45(41(29)31)35-22-8-9-23-37(35)46-42(30)32/h1-29H;1-28H;1-25H
InChIKeyAIQMSURTBNNTQN-UHFFFAOYSA-N
XLogP36.91
TPSA103.46 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001940.41
LogP ≤ 536.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;21-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene;21-(3-phenylquinoxalin-2-yl)-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;21-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene;21-(3-phenylquinoxalin-2-yl)-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene?
The IUPAC name of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;21-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene;21-(3-phenylquinoxalin-2-yl)-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene (CID 157127242) is 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;21-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene;21-(3-phenylquinoxalin-2-yl)-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene.
What is the SMILES notation for 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;21-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene;21-(3-phenylquinoxalin-2-yl)-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene?
The canonical SMILES for 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;21-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene;21-(3-phenylquinoxalin-2-yl)-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene is c1ccc(-c2ccc(-c3nc(-c4cccc5c4sc4ccccc4n4c6ccc7ccccc7c6c6cccc5c64)nc4ccccc34)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4sc4ccccc4n4c6ccccc6c6cccc5c64)cc3)n2)cc1.c1ccc(-c2nc3ccccc3nc2-c2cccc3c2sc2ccccc2n2c4ccc5ccccc5c4c4cccc3c42)cc1.
What is the InChIKey of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;21-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene;21-(3-phenylquinoxalin-2-yl)-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene?
The InChIKey is AIQMSURTBNNTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3S.C45H28N4S.C42H25N3S/c1-2-12-30(13-3-1)31-24-26-33(27-25-31)45-37-16-6-7-21-40(37)49-48(50-45)39-20-11-18-36-35-17-10-19-38-44-34-15-5-4-14-32(34)28-29-42(44)51(46(35)38)41-22-8-9-23-43(41)52-47(36)39;1-3-13-30(14-4-1)43-46-44(31-15-5-2-6-16-31)48-45(47-43)32-27-25-29(26-28-32)33-18-11-21-37-36-20-12-19-35-34-17-7-8-22-38(34)49(41(35)36)39-23-9-10-24-40(39)50-42(33)37;1-2-13-27(14-3-1)39-40(44-34-21-7-6-20-33(34)43-39)32-19-11-17-30-29-16-10-18-31-38-28-15-5-4-12-26(28)24-25-36(38)45(41(29)31)35-22-8-9-23-37(35)46-42(30)32/h1-29H;1-28H;1-25H.
What are the key properties of 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;21-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene;21-(3-phenylquinoxalin-2-yl)-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene?
6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;21-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene;21-(3-phenylquinoxalin-2-yl)-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene has a molecular weight of 1940.41 g/mol, XLogP of 36.91, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-thia-15-azahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene;21-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene;21-(3-phenylquinoxalin-2-yl)-23-thia-1-azaheptacyclo[14.13.1.02,11.05,10.012,30.017,22.024,29]triaconta-2(11),3,5,7,9,12,14,16(30),17(22),18,20,24,26,28-tetradecaene is sourced from PubChem (CID 157127242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).