8-[3,5-bis(3-methyl-2-pyridinyl)phenyl]-17,17-dimethyl-8-azahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;17-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;17-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8-oxa-17-azahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;8-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene

C194H131N15O — CID 158744929

About 8-[3,5-bis(3-methyl-2-pyridinyl)phenyl]-17,17-dimethyl-8-azahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;17-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;17-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8-oxa-17-azahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;8-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene

8-[3,5-bis(3-methyl-2-pyridinyl)phenyl]-17,17-dimethyl-8-azahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;17-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;17-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8-oxa-17-azahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;8-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene (PubChem CID 158744929) has the molecular formula C194H131N15O and a molecular weight of 2688.29 g/mol. Its IUPAC name is 8-[3,5-bis(3-methyl-2-pyridinyl)phenyl]-17,17-dimethyl-8-azahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;17-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;17-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8-oxa-17-azahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;8-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene.

Molecular Properties

• Compound Name: 8-[3,5-bis(3-methyl-2-pyridinyl)phenyl]-17,17-dimethyl-8-azahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;17-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;17-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8-oxa-17-azahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;8-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene
• PubChem CID: 158744929
• Molecular Formula: C194H131N15O
• Molecular Weight: 2688.29 g/mol
• Exact Mass: 2686.07
• IUPAC Name: 8-[3,5-bis(3-methyl-2-pyridinyl)phenyl]-17,17-dimethyl-8-azahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;17-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;17-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8-oxa-17-azahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;8-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene
• SMILES: Cc1cccnc1-c1cc(-c2ncccc2C)cc(N2c3ccccc3-c3ccc4c(c3-c3ccccc32)C(C)(C)c2ccccc2-4)c1.c1ccc(-c2cc(-c3ccc(-c4ccc(-n5c6ccccc6c6ccc7c(c65)-c5ccccc5Oc5ccccc5-7)cc4)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5ccc6c(c54)-c4ccccc4N(c4ccccc4)c4ccccc4-6)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(N3c4ccccc4-c4ccc5c6ccccc6n(-c6ccccc6)c5c4-c4ccccc43)n2)cc1
• InChI: InChI=1S/C52H34N4.C52H33N3O.C45H29N5.C45H35N3/c1-4-16-35(17-5-1)45-34-46(36-18-6-2-7-19-36)54-52(53-45)37-28-30-39(31-29-37)56-48-26-14-11-23-41(48)43-33-32-42-40-22-10-13-25-47(40)55(38-20-8-3-9-21-38)49-27-15-12-24-44(49)50(42)51(43)56;1-3-13-36(14-4-1)45-33-46(54-52(53-45)38-15-5-2-6-16-38)37-25-23-34(24-26-37)35-27-29-39(30-28-35)55-47-20-10-7-17-40(47)43-32-31-42-41-18-8-11-21-48(41)56-49-22-12-9-19-44(49)50(42)51(43)55;1-4-16-30(17-5-1)43-46-44(31-18-6-2-7-19-31)48-45(47-43)50-39-26-14-10-22-33(39)35-28-29-36-34-23-11-13-25-38(34)49(32-20-8-3-9-21-32)42(36)41(35)37-24-12-15-27-40(37)50;1-28-13-11-23-46-43(28)30-25-31(44-29(2)14-12-24-47-44)27-32(26-30)48-39-19-9-6-16-34(39)35-21-22-36-33-15-5-8-18-38(33)45(3,4)42(36)41(35)37-17-7-10-20-40(37)48/h1-34H;1-33H;1-29H;5-27H,1-4H3
• InChIKey: IMTPGHOPRKXKHQ-UHFFFAOYSA-N
• XLogP: 50.64
• TPSA: 149.75 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2688.29
LogP ≤ 5	50.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 8-[3,5-bis(3-methyl-2-pyridinyl)phenyl]-17,17-dimethyl-8-azahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;17-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;17-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8-oxa-17-azahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;8-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene?

The IUPAC name of 8-[3,5-bis(3-methyl-2-pyridinyl)phenyl]-17,17-dimethyl-8-azahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;17-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;17-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8-oxa-17-azahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;8-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene (CID 158744929) is 8-[3,5-bis(3-methyl-2-pyridinyl)phenyl]-17,17-dimethyl-8-azahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;17-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;17-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8-oxa-17-azahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;8-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene.

What is the SMILES notation for 8-[3,5-bis(3-methyl-2-pyridinyl)phenyl]-17,17-dimethyl-8-azahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;17-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;17-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8-oxa-17-azahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;8-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene?

The canonical SMILES for 8-[3,5-bis(3-methyl-2-pyridinyl)phenyl]-17,17-dimethyl-8-azahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;17-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;17-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8-oxa-17-azahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;8-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene is Cc1cccnc1-c1cc(-c2ncccc2C)cc(N2c3ccccc3-c3ccc4c(c3-c3ccccc32)C(C)(C)c2ccccc2-4)c1.c1ccc(-c2cc(-c3ccc(-c4ccc(-n5c6ccccc6c6ccc7c(c65)-c5ccccc5Oc5ccccc5-7)cc4)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5ccc6c(c54)-c4ccccc4N(c4ccccc4)c4ccccc4-6)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(N3c4ccccc4-c4ccc5c6ccccc6n(-c6ccccc6)c5c4-c4ccccc43)n2)cc1.

What is the InChIKey of 8-[3,5-bis(3-methyl-2-pyridinyl)phenyl]-17,17-dimethyl-8-azahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;17-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;17-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8-oxa-17-azahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;8-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene?

The InChIKey is IMTPGHOPRKXKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4.C52H33N3O.C45H29N5.C45H35N3/c1-4-16-35(17-5-1)45-34-46(36-18-6-2-7-19-36)54-52(53-45)37-28-30-39(31-29-37)56-48-26-14-11-23-41(48)43-33-32-42-40-22-10-13-25-47(40)55(38-20-8-3-9-21-38)49-27-15-12-24-44(49)50(42)51(43)56;1-3-13-36(14-4-1)45-33-46(54-52(53-45)38-15-5-2-6-16-38)37-25-23-34(24-26-37)35-27-29-39(30-28-35)55-47-20-10-7-17-40(47)43-32-31-42-41-18-8-11-21-48(41)56-49-22-12-9-19-44(49)50(42)51(43)55;1-4-16-30(17-5-1)43-46-44(31-18-6-2-7-19-31)48-45(47-43)50-39-26-14-10-22-33(39)35-28-29-36-34-23-11-13-25-38(34)49(32-20-8-3-9-21-32)42(36)41(35)37-24-12-15-27-40(37)50;1-28-13-11-23-46-43(28)30-25-31(44-29(2)14-12-24-47-44)27-32(26-30)48-39-19-9-6-16-34(39)35-21-22-36-33-15-5-8-18-38(33)45(3,4)42(36)41(35)37-17-7-10-20-40(37)48/h1-34H;1-33H;1-29H;5-27H,1-4H3.

What are the key properties of 8-[3,5-bis(3-methyl-2-pyridinyl)phenyl]-17,17-dimethyl-8-azahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;17-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;17-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8-oxa-17-azahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;8-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene?

8-[3,5-bis(3-methyl-2-pyridinyl)phenyl]-17,17-dimethyl-8-azahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;17-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;17-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8-oxa-17-azahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;8-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene has a molecular weight of 2688.29 g/mol, XLogP of 50.64, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3,5-bis(3-methyl-2-pyridinyl)phenyl]-17,17-dimethyl-8-azahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;17-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;17-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-8-oxa-17-azahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene;8-(4,6-diphenyl-1,3,5-triazin-2-yl)-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene is sourced from PubChem (CID 158744929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).