4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-2-naphthalen-2-ylindeno[1,2-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;12-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

C162H102N12OS — CID 159658297

About 4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-2-naphthalen-2-ylindeno[1,2-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;12-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-2-naphthalen-2-ylindeno[1,2-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;12-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (PubChem CID 159658297) has the molecular formula C162H102N12OS and a molecular weight of 2264.75 g/mol. Its IUPAC name is 4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-2-naphthalen-2-ylindeno[1,2-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;12-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-2-naphthalen-2-ylindeno[1,2-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;12-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
• PubChem CID: 159658297
• Molecular Formula: C162H102N12OS
• Molecular Weight: 2264.75 g/mol
• Exact Mass: 2262.80
• IUPAC Name: 4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-2-naphthalen-2-ylindeno[1,2-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;12-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
• SMILES: CC1(C)c2ccccc2-c2nc(-c3ccc4ccccc4c3)nc(-n3c4cc5ccccc5cc4c4cc5ccccc5cc43)c21.CC1(C)c2ccccc2-c2nc(-c3ccccc3)nc(-n3c4cc5ccccc5cc4c4cc5ccccc5cc43)c21.c1ccc2cc(-c3nc(-n4c5cc6ccccc6cc5c5c6ccccc6ccc54)c4oc5ccccc5c4n3)ccc2c1.c1ccc2cc(-c3nc(-n4c5cc6ccccc6cc5c5c6ccccc6ccc54)c4sc5ccccc5c4n3)ccc2c1
• InChI: InChI=1S/C43H29N3.C40H23N3O.C40H23N3S.C39H27N3/c1-43(2)36-18-10-9-17-33(36)40-39(43)42(45-41(44-40)32-20-19-26-11-3-4-12-27(26)21-32)46-37-24-30-15-7-5-13-28(30)22-34(37)35-23-29-14-6-8-16-31(29)25-38(35)46;2*1-2-11-26-21-29(18-17-24(26)9-1)39-41-37-31-15-7-8-16-35(31)44-38(37)40(42-39)43-33-20-19-25-10-5-6-14-30(25)36(33)32-22-27-12-3-4-13-28(27)23-34(32)43;1-39(2)32-19-11-10-18-29(32)36-35(39)38(41-37(40-36)24-12-4-3-5-13-24)42-33-22-27-16-8-6-14-25(27)20-30(33)31-21-26-15-7-9-17-28(26)23-34(31)42/h3-25H,1-2H3;2*1-23H;3-23H,1-2H3
• InChIKey: MSLNOBQSQQRCSP-UHFFFAOYSA-N
• XLogP: 42.53
• TPSA: 135.98 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2264.75
LogP ≤ 5	42.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-2-naphthalen-2-ylindeno[1,2-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;12-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The IUPAC name of 4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-2-naphthalen-2-ylindeno[1,2-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;12-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (CID 159658297) is 4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-2-naphthalen-2-ylindeno[1,2-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;12-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

What is the SMILES notation for 4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-2-naphthalen-2-ylindeno[1,2-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;12-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The canonical SMILES for 4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-2-naphthalen-2-ylindeno[1,2-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;12-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is CC1(C)c2ccccc2-c2nc(-c3ccc4ccccc4c3)nc(-n3c4cc5ccccc5cc4c4cc5ccccc5cc43)c21.CC1(C)c2ccccc2-c2nc(-c3ccccc3)nc(-n3c4cc5ccccc5cc4c4cc5ccccc5cc43)c21.c1ccc2cc(-c3nc(-n4c5cc6ccccc6cc5c5c6ccccc6ccc54)c4oc5ccccc5c4n3)ccc2c1.c1ccc2cc(-c3nc(-n4c5cc6ccccc6cc5c5c6ccccc6ccc54)c4sc5ccccc5c4n3)ccc2c1.

What is the InChIKey of 4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-2-naphthalen-2-ylindeno[1,2-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;12-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The InChIKey is MSLNOBQSQQRCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N3.C40H23N3O.C40H23N3S.C39H27N3/c1-43(2)36-18-10-9-17-33(36)40-39(43)42(45-41(44-40)32-20-19-26-11-3-4-12-27(26)21-32)46-37-24-30-15-7-5-13-28(30)22-34(37)35-23-29-14-6-8-16-31(29)25-38(35)46;2*1-2-11-26-21-29(18-17-24(26)9-1)39-41-37-31-15-7-8-16-35(31)44-38(37)40(42-39)43-33-20-19-25-10-5-6-14-30(25)36(33)32-22-27-12-3-4-13-28(27)23-34(32)43;1-39(2)32-19-11-10-18-29(32)36-35(39)38(41-37(40-36)24-12-4-3-5-13-24)42-33-22-27-16-8-6-14-25(27)20-30(33)31-21-26-15-7-9-17-28(26)23-34(31)42/h3-25H,1-2H3;2*1-23H;3-23H,1-2H3.

What are the key properties of 4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-2-naphthalen-2-ylindeno[1,2-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;12-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-2-naphthalen-2-ylindeno[1,2-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;12-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene has a molecular weight of 2264.75 g/mol, XLogP of 42.53, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine;4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-2-naphthalen-2-ylindeno[1,2-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;12-(5,5-dimethyl-2-phenylindeno[1,2-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is sourced from PubChem (CID 159658297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).