7-[(11,11-dimethyl-9-phenyl-1,9-diazahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17,19,21-decaen-18-yl)methyl]-4-[3-[2-(11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaen-19-yl)-6-phenylpyrimidin-4-yl]phenyl]-7-methyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene

C87H60N6OS — CID 129015210

About 7-[(11,11-dimethyl-9-phenyl-1,9-diazahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17,19,21-decaen-18-yl)methyl]-4-[3-[2-(11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaen-19-yl)-6-phenylpyrimidin-4-yl]phenyl]-7-methyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene

7-[(11,11-dimethyl-9-phenyl-1,9-diazahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17,19,21-decaen-18-yl)methyl]-4-[3-[2-(11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaen-19-yl)-6-phenylpyrimidin-4-yl]phenyl]-7-methyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene (PubChem CID 129015210) has the molecular formula C87H60N6OS and a molecular weight of 1237.54 g/mol. Its IUPAC name is 7-[(11,11-dimethyl-9-phenyl-1,9-diazahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17,19,21-decaen-18-yl)methyl]-4-[3-[2-(11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaen-19-yl)-6-phenylpyrimidin-4-yl]phenyl]-7-methyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene.

Molecular Properties

• Compound Name: 7-[(11,11-dimethyl-9-phenyl-1,9-diazahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17,19,21-decaen-18-yl)methyl]-4-[3-[2-(11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaen-19-yl)-6-phenylpyrimidin-4-yl]phenyl]-7-methyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene
• PubChem CID: 129015210
• Molecular Formula: C87H60N6OS
• Molecular Weight: 1237.54 g/mol
• Exact Mass: 1236.45
• IUPAC Name: 7-[(11,11-dimethyl-9-phenyl-1,9-diazahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17,19,21-decaen-18-yl)methyl]-4-[3-[2-(11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaen-19-yl)-6-phenylpyrimidin-4-yl]phenyl]-7-methyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene
• SMILES: CC1(C)c2sc3ccccc3c2-n2c3ccc(-c4nc(-c5ccccc5)cc(-c5cccc(-c6cc7c(o6)C(C)(Cc6cccc8c6c6cccc9c6n8-c6c(n(-c8ccccc8)c8ccccc68)C9(C)C)c6cccc8c9ccccc9n-7c68)c5)n4)cc3c3cccc1c32
• InChI: InChI=1S/C87H60N6OS/c1-85(2)63-36-22-35-61-75-54(27-19-41-71(75)93(78(61)63)79-59-31-13-16-40-69(59)90(81(79)85)55-28-10-7-11-29-55)49-87(5)65-38-21-33-57-56-30-12-15-39-68(56)91(77(57)65)72-48-73(94-82(72)87)52-26-18-25-51(45-52)67-47-66(50-23-8-6-9-24-50)88-84(89-67)53-43-44-70-62(46-53)58-34-20-37-64-76(58)92(70)80-60-32-14-17-42-74(60)95-83(80)86(64,3)4/h6-48H,49H2,1-5H3
• InChIKey: NWUYJTLQIJYOQI-UHFFFAOYSA-N
• XLogP: 22.33
• TPSA: 58.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1237.54
LogP ≤ 5	22.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[(11,11-dimethyl-9-phenyl-1,9-diazahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17,19,21-decaen-18-yl)methyl]-4-[3-[2-(11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaen-19-yl)-6-phenylpyrimidin-4-yl]phenyl]-7-methyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene?

The IUPAC name of 7-[(11,11-dimethyl-9-phenyl-1,9-diazahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17,19,21-decaen-18-yl)methyl]-4-[3-[2-(11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaen-19-yl)-6-phenylpyrimidin-4-yl]phenyl]-7-methyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene (CID 129015210) is 7-[(11,11-dimethyl-9-phenyl-1,9-diazahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17,19,21-decaen-18-yl)methyl]-4-[3-[2-(11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaen-19-yl)-6-phenylpyrimidin-4-yl]phenyl]-7-methyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene.

What is the SMILES notation for 7-[(11,11-dimethyl-9-phenyl-1,9-diazahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17,19,21-decaen-18-yl)methyl]-4-[3-[2-(11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaen-19-yl)-6-phenylpyrimidin-4-yl]phenyl]-7-methyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene?

The canonical SMILES for 7-[(11,11-dimethyl-9-phenyl-1,9-diazahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17,19,21-decaen-18-yl)methyl]-4-[3-[2-(11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaen-19-yl)-6-phenylpyrimidin-4-yl]phenyl]-7-methyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene is CC1(C)c2sc3ccccc3c2-n2c3ccc(-c4nc(-c5ccccc5)cc(-c5cccc(-c6cc7c(o6)C(C)(Cc6cccc8c6c6cccc9c6n8-c6c(n(-c8ccccc8)c8ccccc68)C9(C)C)c6cccc8c9ccccc9n-7c68)c5)n4)cc3c3cccc1c32.

What is the InChIKey of 7-[(11,11-dimethyl-9-phenyl-1,9-diazahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17,19,21-decaen-18-yl)methyl]-4-[3-[2-(11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaen-19-yl)-6-phenylpyrimidin-4-yl]phenyl]-7-methyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene?

The InChIKey is NWUYJTLQIJYOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H60N6OS/c1-85(2)63-36-22-35-61-75-54(27-19-41-71(75)93(78(61)63)79-59-31-13-16-40-69(59)90(81(79)85)55-28-10-7-11-29-55)49-87(5)65-38-21-33-57-56-30-12-15-39-68(56)91(77(57)65)72-48-73(94-82(72)87)52-26-18-25-51(45-52)67-47-66(50-23-8-6-9-24-50)88-84(89-67)53-43-44-70-62(46-53)58-34-20-37-64-76(58)92(70)80-60-32-14-17-42-74(60)95-83(80)86(64,3)4/h6-48H,49H2,1-5H3.

What are the key properties of 7-[(11,11-dimethyl-9-phenyl-1,9-diazahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17,19,21-decaen-18-yl)methyl]-4-[3-[2-(11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaen-19-yl)-6-phenylpyrimidin-4-yl]phenyl]-7-methyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene?

7-[(11,11-dimethyl-9-phenyl-1,9-diazahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17,19,21-decaen-18-yl)methyl]-4-[3-[2-(11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaen-19-yl)-6-phenylpyrimidin-4-yl]phenyl]-7-methyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene has a molecular weight of 1237.54 g/mol, XLogP of 22.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(11,11-dimethyl-9-phenyl-1,9-diazahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17,19,21-decaen-18-yl)methyl]-4-[3-[2-(11,11-dimethyl-9-thia-1-azahexacyclo[10.10.1.02,10.03,8.016,23.017,22]tricosa-2(10),3,5,7,12,14,16(23),17(22),18,20-decaen-19-yl)-6-phenylpyrimidin-4-yl]phenyl]-7-methyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13,15,17-octaene is sourced from PubChem (CID 129015210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).