2-(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)-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(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)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-4-triphenylen-2-ylindeno[1,2-d]pyrimidin-2-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

C135H81N9OS — CID 162173390

About 2-(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)-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(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)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-4-triphenylen-2-ylindeno[1,2-d]pyrimidin-2-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

2-(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)-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(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)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-4-triphenylen-2-ylindeno[1,2-d]pyrimidin-2-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 162173390) has the molecular formula C135H81N9OS and a molecular weight of 1882.29 g/mol. Its IUPAC name is 2-(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)-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(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)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-4-triphenylen-2-ylindeno[1,2-d]pyrimidin-2-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: 2-(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)-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(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)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-4-triphenylen-2-ylindeno[1,2-d]pyrimidin-2-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: 162173390
• Molecular Formula: C135H81N9OS
• Molecular Weight: 1882.29 g/mol
• Exact Mass: 1880.66
• IUPAC Name: 2-(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)-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(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)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-4-triphenylen-2-ylindeno[1,2-d]pyrimidin-2-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(-n3c4cc5ccccc5cc4c4cc5ccccc5cc43)nc(-c3ccc4c5ccccc5c5ccccc5c4c3)c21.[2H]c1c([2H])c([2H])c(-c2nc(-n3c4cc5ccccc5cc4c4c5ccccc5ccc43)nc3c2oc2ccccc23)c([2H])c1[2H].c1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1nc(-c2ccc3c4ccccc4c4ccccc4c3c2)c2sc3ccccc3c2n1
• InChI: InChI=1S/C51H33N3.C48H27N3S.C36H21N3O/c1-51(2)44-22-12-11-21-40(44)49-47(51)48(34-23-24-39-37-19-8-7-17-35(37)36-18-9-10-20-38(36)41(39)27-34)52-50(53-49)54-45-28-32-15-5-3-13-30(32)25-42(45)43-26-31-14-4-6-16-33(31)29-46(43)54;1-2-13-30-27-42-40(25-29(30)12-1)44-32-14-4-3-11-28(32)22-24-41(44)51(42)48-49-45(47-46(50-48)38-19-9-10-20-43(38)52-47)31-21-23-37-35-17-6-5-15-33(35)34-16-7-8-18-36(34)39(37)26-31;1-2-11-23(12-3-1)33-35-34(27-16-8-9-17-31(27)40-35)38-36(37-33)39-29-19-18-22-10-6-7-15-26(22)32(29)28-20-24-13-4-5-14-25(24)21-30(28)39/h3-29H,1-2H3;1-27H;1-21H/i;;1D,2D,3D,11D,12D
• InChIKey: ZOBRACMDIKUWSB-OCFFOATRSA-N
• XLogP: 36.13
• TPSA: 105.27 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1882.29
LogP ≤ 5	36.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(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)-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(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)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-4-triphenylen-2-ylindeno[1,2-d]pyrimidin-2-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 2-(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)-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(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)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-4-triphenylen-2-ylindeno[1,2-d]pyrimidin-2-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 162173390) is 2-(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)-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(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)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-4-triphenylen-2-ylindeno[1,2-d]pyrimidin-2-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 2-(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)-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(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)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-4-triphenylen-2-ylindeno[1,2-d]pyrimidin-2-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 2-(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)-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(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)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-4-triphenylen-2-ylindeno[1,2-d]pyrimidin-2-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(-n3c4cc5ccccc5cc4c4cc5ccccc5cc43)nc(-c3ccc4c5ccccc5c5ccccc5c4c3)c21.[2H]c1c([2H])c([2H])c(-c2nc(-n3c4cc5ccccc5cc4c4c5ccccc5ccc43)nc3c2oc2ccccc23)c([2H])c1[2H].c1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1nc(-c2ccc3c4ccccc4c4ccccc4c3c2)c2sc3ccccc3c2n1.

What is the InChIKey of 2-(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)-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(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)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-4-triphenylen-2-ylindeno[1,2-d]pyrimidin-2-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 ZOBRACMDIKUWSB-OCFFOATRSA-N. The full InChI is InChI=1S/C51H33N3.C48H27N3S.C36H21N3O/c1-51(2)44-22-12-11-21-40(44)49-47(51)48(34-23-24-39-37-19-8-7-17-35(37)36-18-9-10-20-38(36)41(39)27-34)52-50(53-49)54-45-28-32-15-5-3-13-30(32)25-42(45)43-26-31-14-4-6-16-33(31)29-46(43)54;1-2-13-30-27-42-40(25-29(30)12-1)44-32-14-4-3-11-28(32)22-24-41(44)51(42)48-49-45(47-46(50-48)38-19-9-10-20-43(38)52-47)31-21-23-37-35-17-6-5-15-33(35)34-16-7-8-18-36(34)39(37)26-31;1-2-11-23(12-3-1)33-35-34(27-16-8-9-17-31(27)40-35)38-36(37-33)39-29-19-18-22-10-6-7-15-26(22)32(29)28-20-24-13-4-5-14-25(24)21-30(28)39/h3-29H,1-2H3;1-27H;1-21H/i;;1D,2D,3D,11D,12D.

What are the key properties of 2-(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)-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(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)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-4-triphenylen-2-ylindeno[1,2-d]pyrimidin-2-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?

2-(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)-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(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)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-4-triphenylen-2-ylindeno[1,2-d]pyrimidin-2-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 1882.29 g/mol, XLogP of 36.13, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(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)-4-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzofuro[3,2-d]pyrimidine;2-(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)-4-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;12-(5,5-dimethyl-4-triphenylen-2-ylindeno[1,2-d]pyrimidin-2-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 162173390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).