2-[4-[4-[23-(4-phenanthren-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-19-yl]phenyl]phenyl]-4-(19-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-[1]benzofuro[3,2-d]pyrimidine

C98H54N8O — CID 138708814

About 2-[4-[4-[23-(4-phenanthren-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-19-yl]phenyl]phenyl]-4-(19-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-[1]benzofuro[3,2-d]pyrimidine

2-[4-[4-[23-(4-phenanthren-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-19-yl]phenyl]phenyl]-4-(19-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 138708814) has the molecular formula C98H54N8O and a molecular weight of 1359.56 g/mol. Its IUPAC name is 2-[4-[4-[23-(4-phenanthren-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-19-yl]phenyl]phenyl]-4-(19-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[4-[4-[23-(4-phenanthren-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-19-yl]phenyl]phenyl]-4-(19-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 138708814
• Molecular Formula: C98H54N8O
• Molecular Weight: 1359.56 g/mol
• Exact Mass: 1358.44
• IUPAC Name: 2-[4-[4-[23-(4-phenanthren-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-19-yl]phenyl]phenyl]-4-(19-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2ccc3c(c2)c2c4c5ccccc5n5c6ccccc6c(cc2n3-c2nc(-c3ccc(-c6ccc(-c7ccc8c(c7)c7c9c%10ccccc%10n%10c%11ccccc%11c(cc7n8-c7nc(-c8ccc%11ccc%12ccccc%12c%11c8)c8ccccc8n7)c9%10)cc6)cc3)nc3c2oc2ccccc23)c45)cc1
• InChI: InChI=1S/C98H54N8O/c1-2-18-55(19-3-1)62-46-48-82-75(50-62)87-84(53-73-66-22-7-13-29-78(66)103-80-31-15-9-25-69(80)89(87)93(73)103)105(82)97-95-92(71-27-11-17-33-86(71)107-95)100-96(102-97)61-43-38-57(39-44-61)56-34-36-58(37-35-56)63-47-49-83-76(51-63)88-85(54-74-67-23-8-14-30-79(67)104-81-32-16-10-26-70(81)90(88)94(74)104)106(83)98-99-77-28-12-6-24-68(77)91(101-98)64-45-42-60-41-40-59-20-4-5-21-65(59)72(60)52-64/h1-54H
• InChIKey: LNVVZXSNWVSTPS-UHFFFAOYSA-N
• XLogP: 25.45
• TPSA: 83.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1359.56
LogP ≤ 5	25.45
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-[4-[4-[23-(4-phenanthren-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-19-yl]phenyl]phenyl]-4-(19-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 2-[4-[4-[23-(4-phenanthren-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-19-yl]phenyl]phenyl]-4-(19-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 138708814) is 2-[4-[4-[23-(4-phenanthren-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-19-yl]phenyl]phenyl]-4-(19-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 2-[4-[4-[23-(4-phenanthren-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-19-yl]phenyl]phenyl]-4-(19-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 2-[4-[4-[23-(4-phenanthren-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-19-yl]phenyl]phenyl]-4-(19-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2ccc3c(c2)c2c4c5ccccc5n5c6ccccc6c(cc2n3-c2nc(-c3ccc(-c6ccc(-c7ccc8c(c7)c7c9c%10ccccc%10n%10c%11ccccc%11c(cc7n8-c7nc(-c8ccc%11ccc%12ccccc%12c%11c8)c8ccccc8n7)c9%10)cc6)cc3)nc3c2oc2ccccc23)c45)cc1.

What is the InChIKey of 2-[4-[4-[23-(4-phenanthren-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-19-yl]phenyl]phenyl]-4-(19-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is LNVVZXSNWVSTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H54N8O/c1-2-18-55(19-3-1)62-46-48-82-75(50-62)87-84(53-73-66-22-7-13-29-78(66)103-80-31-15-9-25-69(80)89(87)93(73)103)105(82)97-95-92(71-27-11-17-33-86(71)107-95)100-96(102-97)61-43-38-57(39-44-61)56-34-36-58(37-35-56)63-47-49-83-76(51-63)88-85(54-74-67-23-8-14-30-79(67)104-81-32-16-10-26-70(81)90(88)94(74)104)106(83)98-99-77-28-12-6-24-68(77)91(101-98)64-45-42-60-41-40-59-20-4-5-21-65(59)72(60)52-64/h1-54H.

What are the key properties of 2-[4-[4-[23-(4-phenanthren-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-19-yl]phenyl]phenyl]-4-(19-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-[1]benzofuro[3,2-d]pyrimidine?

2-[4-[4-[23-(4-phenanthren-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-19-yl]phenyl]phenyl]-4-(19-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 1359.56 g/mol, XLogP of 25.45, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[23-(4-phenanthren-3-ylquinazolin-2-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-19-yl]phenyl]phenyl]-4-(19-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 138708814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).