2-[26-[[3-(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)-9-methyl-2-(9-phenylcarbazol-3-yl)indeno[1,2-b]pyrazin-9-yl]methyl]-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-13-yl]-3-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-b]pyrazine

C115H68N8O — CID 166821325

About 2-[26-[[3-(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)-9-methyl-2-(9-phenylcarbazol-3-yl)indeno[1,2-b]pyrazin-9-yl]methyl]-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-13-yl]-3-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-b]pyrazine

2-[26-[[3-(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)-9-methyl-2-(9-phenylcarbazol-3-yl)indeno[1,2-b]pyrazin-9-yl]methyl]-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-13-yl]-3-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-b]pyrazine (PubChem CID 166821325) has the molecular formula C115H68N8O and a molecular weight of 1577.86 g/mol. Its IUPAC name is 2-[26-[[3-(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)-9-methyl-2-(9-phenylcarbazol-3-yl)indeno[1,2-b]pyrazin-9-yl]methyl]-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-13-yl]-3-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-b]pyrazine.

Molecular Properties

• Compound Name: 2-[26-[[3-(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)-9-methyl-2-(9-phenylcarbazol-3-yl)indeno[1,2-b]pyrazin-9-yl]methyl]-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-13-yl]-3-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-b]pyrazine
• PubChem CID: 166821325
• Molecular Formula: C115H68N8O
• Molecular Weight: 1577.86 g/mol
• Exact Mass: 1576.55
• IUPAC Name: 2-[26-[[3-(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)-9-methyl-2-(9-phenylcarbazol-3-yl)indeno[1,2-b]pyrazin-9-yl]methyl]-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-13-yl]-3-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-b]pyrazine
• SMILES: CC1(Cc2ccc3c(c2)c2ccccc2c2ccc4c(c5ccc6ccccc6c5n4-c4nc5c(nc4-c4ccc6c(c4)c4ccccc4n6-c4ccccc4)oc4ccccc45)c23)c2ccccc2-c2nc(-n3c4ccc5c6ccccc6c6ccccc6c5c4c4ccc5ccccc5c43)c(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)nc21
• InChI: InChI=1S/C115H68N8O/c1-115(93-44-22-18-42-86(93)107-111(115)116-105(69-51-58-96-91(63-69)80-39-19-23-45-94(80)120(96)71-28-4-2-5-29-71)112(117-107)122-98-60-56-83-77-36-13-12-34-75(77)76-35-16-17-41-82(76)101(83)103(98)88-54-49-67-26-8-10-32-73(67)109(88)122)65-66-48-53-85-90(62-66)79-38-15-14-37-78(79)84-57-61-99-104(102(84)85)89-55-50-68-27-9-11-33-74(68)110(89)123(99)113-106(119-114-108(118-113)87-43-21-25-47-100(87)124-114)70-52-59-97-92(64-70)81-40-20-24-46-95(81)121(97)72-30-6-3-7-31-72/h2-64H,65H2,1H3
• InChIKey: XWMZUJWSYALEFK-UHFFFAOYSA-N
• XLogP: 29.64
• TPSA: 84.42 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1577.86
LogP ≤ 5	29.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[26-[[3-(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)-9-methyl-2-(9-phenylcarbazol-3-yl)indeno[1,2-b]pyrazin-9-yl]methyl]-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-13-yl]-3-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-b]pyrazine?

The IUPAC name of 2-[26-[[3-(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)-9-methyl-2-(9-phenylcarbazol-3-yl)indeno[1,2-b]pyrazin-9-yl]methyl]-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-13-yl]-3-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-b]pyrazine (CID 166821325) is 2-[26-[[3-(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)-9-methyl-2-(9-phenylcarbazol-3-yl)indeno[1,2-b]pyrazin-9-yl]methyl]-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-13-yl]-3-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-b]pyrazine.

What is the SMILES notation for 2-[26-[[3-(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)-9-methyl-2-(9-phenylcarbazol-3-yl)indeno[1,2-b]pyrazin-9-yl]methyl]-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-13-yl]-3-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-b]pyrazine?

The canonical SMILES for 2-[26-[[3-(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)-9-methyl-2-(9-phenylcarbazol-3-yl)indeno[1,2-b]pyrazin-9-yl]methyl]-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-13-yl]-3-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-b]pyrazine is CC1(Cc2ccc3c(c2)c2ccccc2c2ccc4c(c5ccc6ccccc6c5n4-c4nc5c(nc4-c4ccc6c(c4)c4ccccc4n6-c4ccccc4)oc4ccccc45)c23)c2ccccc2-c2nc(-n3c4ccc5c6ccccc6c6ccccc6c5c4c4ccc5ccccc5c43)c(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)nc21.

What is the InChIKey of 2-[26-[[3-(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)-9-methyl-2-(9-phenylcarbazol-3-yl)indeno[1,2-b]pyrazin-9-yl]methyl]-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-13-yl]-3-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-b]pyrazine?

The InChIKey is XWMZUJWSYALEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C115H68N8O/c1-115(93-44-22-18-42-86(93)107-111(115)116-105(69-51-58-96-91(63-69)80-39-19-23-45-94(80)120(96)71-28-4-2-5-29-71)112(117-107)122-98-60-56-83-77-36-13-12-34-75(77)76-35-16-17-41-82(76)101(83)103(98)88-54-49-67-26-8-10-32-73(67)109(88)122)65-66-48-53-85-90(62-66)79-38-15-14-37-78(79)84-57-61-99-104(102(84)85)89-55-50-68-27-9-11-33-74(68)110(89)123(99)113-106(119-114-108(118-113)87-43-21-25-47-100(87)124-114)70-52-59-97-92(64-70)81-40-20-24-46-95(81)121(97)72-30-6-3-7-31-72/h2-64H,65H2,1H3.

What are the key properties of 2-[26-[[3-(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)-9-methyl-2-(9-phenylcarbazol-3-yl)indeno[1,2-b]pyrazin-9-yl]methyl]-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-13-yl]-3-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-b]pyrazine?

2-[26-[[3-(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)-9-methyl-2-(9-phenylcarbazol-3-yl)indeno[1,2-b]pyrazin-9-yl]methyl]-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-13-yl]-3-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-b]pyrazine has a molecular weight of 1577.86 g/mol, XLogP of 29.64, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[26-[[3-(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)-9-methyl-2-(9-phenylcarbazol-3-yl)indeno[1,2-b]pyrazin-9-yl]methyl]-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-13-yl]-3-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-b]pyrazine is sourced from PubChem (CID 166821325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).