2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-6-[13-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine

C100H52N6O3S — CID 166821324

About 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-6-[13-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine

2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-6-[13-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 166821324) has the molecular formula C100H52N6O3S and a molecular weight of 1417.62 g/mol. Its IUPAC name is 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-6-[13-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-6-[13-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine
• PubChem CID: 166821324
• Molecular Formula: C100H52N6O3S
• Molecular Weight: 1417.62 g/mol
• Exact Mass: 1416.38
• IUPAC Name: 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-6-[13-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine
• SMILES: c1ccc2c(c1)ccc1c3c4c5ccccc5c5ccccc5c4ccc3n(-c3nc(-c4cccc5c4oc4ccccc45)c4c(n3)oc3ccc(-c5ccc6c(c5)c5ccccc5c5ccc7c(c8ccc9ccccc9c8n7-c7nc(-c8cccc9c8oc8ccccc89)c8c(n7)sc7ccccc78)c56)cc34)c21
• InChI: InChI=1S/C100H52N6O3S/c1-3-21-57-53(19-1)39-44-73-87-79(48-46-67-61-25-6-5-23-59(61)60-24-9-10-30-66(60)85(67)87)105(93(57)73)99-101-91(75-34-17-32-70-64-28-11-14-36-81(64)107-95(70)75)89-78-52-56(42-50-83(78)109-97(89)103-99)55-41-43-69-77(51-55)63-27-8-7-26-62(63)68-47-49-80-88(86(68)69)74-45-40-54-20-2-4-22-58(54)94(74)106(80)100-102-92(90-72-31-13-16-38-84(72)110-98(90)104-100)76-35-18-33-71-65-29-12-15-37-82(65)108-96(71)76/h1-52H
• InChIKey: WRIGUQIQIFOKKZ-UHFFFAOYSA-N
• XLogP: 27.75
• TPSA: 100.84 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1417.62
LogP ≤ 5	27.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-6-[13-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine?

The IUPAC name of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-6-[13-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine (CID 166821324) is 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-6-[13-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine.

What is the SMILES notation for 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-6-[13-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine?

The canonical SMILES for 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-6-[13-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine is c1ccc2c(c1)ccc1c3c4c5ccccc5c5ccccc5c4ccc3n(-c3nc(-c4cccc5c4oc4ccccc45)c4c(n3)oc3ccc(-c5ccc6c(c5)c5ccccc5c5ccc7c(c8ccc9ccccc9c8n7-c7nc(-c8cccc9c8oc8ccccc89)c8c(n7)sc7ccccc78)c56)cc34)c21.

What is the InChIKey of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-6-[13-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine?

The InChIKey is WRIGUQIQIFOKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H52N6O3S/c1-3-21-57-53(19-1)39-44-73-87-79(48-46-67-61-25-6-5-23-59(61)60-24-9-10-30-66(60)85(67)87)105(93(57)73)99-101-91(75-34-17-32-70-64-28-11-14-36-81(64)107-95(70)75)89-78-52-56(42-50-83(78)109-97(89)103-99)55-41-43-69-77(51-55)63-27-8-7-26-62(63)68-47-49-80-88(86(68)69)74-45-40-54-20-2-4-22-58(54)94(74)106(80)100-102-92(90-72-31-13-16-38-84(72)110-98(90)104-100)76-35-18-33-71-65-29-12-15-37-82(65)108-96(71)76/h1-52H.

What are the key properties of 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-6-[13-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine?

2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-6-[13-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 1417.62 g/mol, XLogP of 27.75, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-6-[13-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 166821324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).