27-[4-(4-phenylphenyl)quinazolin-2-yl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(4-phenylquinazolin-2-yl)-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-[4-(4-phenylquinazolin-2-yl)phenyl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene

C120H65N15S6 — CID 157143554

About 27-[4-(4-phenylphenyl)quinazolin-2-yl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(4-phenylquinazolin-2-yl)-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-[4-(4-phenylquinazolin-2-yl)phenyl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene

27-[4-(4-phenylphenyl)quinazolin-2-yl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(4-phenylquinazolin-2-yl)-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-[4-(4-phenylquinazolin-2-yl)phenyl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene (PubChem CID 157143554) has the molecular formula C120H65N15S6 and a molecular weight of 1909.35 g/mol. Its IUPAC name is 27-[4-(4-phenylphenyl)quinazolin-2-yl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(4-phenylquinazolin-2-yl)-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-[4-(4-phenylquinazolin-2-yl)phenyl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 27-[4-(4-phenylphenyl)quinazolin-2-yl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(4-phenylquinazolin-2-yl)-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-[4-(4-phenylquinazolin-2-yl)phenyl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
• PubChem CID: 157143554
• Molecular Formula: C120H65N15S6
• Molecular Weight: 1909.35 g/mol
• Exact Mass: 1907.39
• IUPAC Name: 27-[4-(4-phenylphenyl)quinazolin-2-yl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(4-phenylquinazolin-2-yl)-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-[4-(4-phenylquinazolin-2-yl)phenyl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
• SMILES: c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6sc7ccccc7c6c6sc7ncncc7c6c54)nc4ccccc34)cc2)cc1.c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6c6sc7ncncc7c6c54)cc3)nc3ccccc23)cc1.c1ccc(-c2nc(-n3c4ccccc4c4c5sc6ccccc6c5c5sc6ncncc6c5c43)nc3ccccc23)cc1
• InChI: InChI=1S/2C42H23N5S2.C36H19N5S2/c1-2-10-24(11-3-1)37-27-12-4-7-15-31(27)45-41(46-37)25-18-20-26(21-19-25)47-32-16-8-5-13-28(32)34-38(47)35-30-22-43-23-44-42(30)49-40(35)36-29-14-6-9-17-33(29)48-39(34)36;1-2-10-24(11-3-1)25-18-20-26(21-19-25)37-27-12-4-7-15-31(27)45-42(46-37)47-32-16-8-5-13-28(32)34-38(47)35-30-22-43-23-44-41(30)49-40(35)36-29-14-6-9-17-33(29)48-39(34)36;1-2-10-20(11-3-1)31-21-12-4-7-15-25(21)39-36(40-31)41-26-16-8-5-13-22(26)28-32(41)29-24-18-37-19-38-35(24)43-34(29)30-23-14-6-9-17-27(23)42-33(28)30/h2*1-23H;1-19H
• InChIKey: AKLLIYMHPJCHDA-UHFFFAOYSA-N
• XLogP: 33.09
• TPSA: 169.47 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1909.35
LogP ≤ 5	33.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 27-[4-(4-phenylphenyl)quinazolin-2-yl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(4-phenylquinazolin-2-yl)-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-[4-(4-phenylquinazolin-2-yl)phenyl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene?

The IUPAC name of 27-[4-(4-phenylphenyl)quinazolin-2-yl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(4-phenylquinazolin-2-yl)-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-[4-(4-phenylquinazolin-2-yl)phenyl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene (CID 157143554) is 27-[4-(4-phenylphenyl)quinazolin-2-yl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(4-phenylquinazolin-2-yl)-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-[4-(4-phenylquinazolin-2-yl)phenyl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene.

What is the SMILES notation for 27-[4-(4-phenylphenyl)quinazolin-2-yl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(4-phenylquinazolin-2-yl)-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-[4-(4-phenylquinazolin-2-yl)phenyl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene?

The canonical SMILES for 27-[4-(4-phenylphenyl)quinazolin-2-yl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(4-phenylquinazolin-2-yl)-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-[4-(4-phenylquinazolin-2-yl)phenyl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene is c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6sc7ccccc7c6c6sc7ncncc7c6c54)nc4ccccc34)cc2)cc1.c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5c6sc7ccccc7c6c6sc7ncncc7c6c54)cc3)nc3ccccc23)cc1.c1ccc(-c2nc(-n3c4ccccc4c4c5sc6ccccc6c5c5sc6ncncc6c5c43)nc3ccccc23)cc1.

What is the InChIKey of 27-[4-(4-phenylphenyl)quinazolin-2-yl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(4-phenylquinazolin-2-yl)-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-[4-(4-phenylquinazolin-2-yl)phenyl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene?

The InChIKey is AKLLIYMHPJCHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C42H23N5S2.C36H19N5S2/c1-2-10-24(11-3-1)37-27-12-4-7-15-31(27)45-41(46-37)25-18-20-26(21-19-25)47-32-16-8-5-13-28(32)34-38(47)35-30-22-43-23-44-42(30)49-40(35)36-29-14-6-9-17-33(29)48-39(34)36;1-2-10-24(11-3-1)25-18-20-26(21-19-25)37-27-12-4-7-15-31(27)45-42(46-37)47-32-16-8-5-13-28(32)34-38(47)35-30-22-43-23-44-41(30)49-40(35)36-29-14-6-9-17-33(29)48-39(34)36;1-2-10-20(11-3-1)31-21-12-4-7-15-25(21)39-36(40-31)41-26-16-8-5-13-22(26)28-32(41)29-24-18-37-19-38-35(24)43-34(29)30-23-14-6-9-17-27(23)42-33(28)30/h2*1-23H;1-19H.

What are the key properties of 27-[4-(4-phenylphenyl)quinazolin-2-yl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(4-phenylquinazolin-2-yl)-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-[4-(4-phenylquinazolin-2-yl)phenyl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene?

27-[4-(4-phenylphenyl)quinazolin-2-yl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(4-phenylquinazolin-2-yl)-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-[4-(4-phenylquinazolin-2-yl)phenyl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene has a molecular weight of 1909.35 g/mol, XLogP of 33.09, 8 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 27-[4-(4-phenylphenyl)quinazolin-2-yl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(4-phenylquinazolin-2-yl)-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-[4-(4-phenylquinazolin-2-yl)phenyl]-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene is sourced from PubChem (CID 157143554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).