10-(4,6-diphenylpyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaene;11-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole;9-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]carbazole

C116H77N5O2 — CID 158864977

About 10-(4,6-diphenylpyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaene;11-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole;9-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]carbazole

10-(4,6-diphenylpyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaene;11-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole;9-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]carbazole (PubChem CID 158864977) has the molecular formula C116H77N5O2 and a molecular weight of 1572.93 g/mol. Its IUPAC name is 10-(4,6-diphenylpyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaene;11-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole;9-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 10-(4,6-diphenylpyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaene;11-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole;9-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]carbazole
• PubChem CID: 158864977
• Molecular Formula: C116H77N5O2
• Molecular Weight: 1572.93 g/mol
• Exact Mass: 1571.61
• IUPAC Name: 10-(4,6-diphenylpyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaene;11-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole;9-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]carbazole
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c(cc43)-c3ccccc3CC5)n2)cc1.c1ccc2c(c1)CCc1ccc3oc4c(-c5ccc(-n6c7ccccc7c7ccc8ccccc8c76)cc5)cccc4c3c1-2.c1ccc2c(c1)CCc1ccc3oc4c(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cccc4c3c1-2
• InChI: InChI=1S/C42H27NO.C38H25NO.C36H25N3/c1-3-10-31-26(8-1)16-17-29-21-25-38-40(39(29)31)36-14-7-13-33(42(36)44-38)28-18-22-30(23-19-28)43-37-15-6-5-12-34(37)35-24-20-27-9-2-4-11-32(27)41(35)43;1-2-9-28-24(8-1)16-17-26-20-23-35-37(36(26)28)32-13-7-12-29(38(32)40-35)25-18-21-27(22-19-25)39-33-14-5-3-10-30(33)31-11-4-6-15-34(31)39;1-3-12-25(13-4-1)32-23-33(26-14-5-2-6-15-26)38-36(37-32)39-34-18-10-9-17-29(34)31-21-27-20-19-24-11-7-8-16-28(24)30(27)22-35(31)39/h1-15,18-25H,16-17H2;1-15,18-23H,16-17H2;1-18,21-23H,19-20H2
• InChIKey: JBCOQZMNHIKPBP-UHFFFAOYSA-N
• XLogP: 30.06
• TPSA: 66.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1572.93
LogP ≤ 5	30.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 10-(4,6-diphenylpyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaene;11-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole;9-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]carbazole?

The IUPAC name of 10-(4,6-diphenylpyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaene;11-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole;9-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]carbazole (CID 158864977) is 10-(4,6-diphenylpyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaene;11-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole;9-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]carbazole.

What is the SMILES notation for 10-(4,6-diphenylpyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaene;11-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole;9-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]carbazole?

The canonical SMILES for 10-(4,6-diphenylpyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaene;11-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole;9-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]carbazole is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c(cc43)-c3ccccc3CC5)n2)cc1.c1ccc2c(c1)CCc1ccc3oc4c(-c5ccc(-n6c7ccccc7c7ccc8ccccc8c76)cc5)cccc4c3c1-2.c1ccc2c(c1)CCc1ccc3oc4c(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cccc4c3c1-2.

What is the InChIKey of 10-(4,6-diphenylpyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaene;11-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole;9-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]carbazole?

The InChIKey is JBCOQZMNHIKPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27NO.C38H25NO.C36H25N3/c1-3-10-31-26(8-1)16-17-29-21-25-38-40(39(29)31)36-14-7-13-33(42(36)44-38)28-18-22-30(23-19-28)43-37-15-6-5-12-34(37)35-24-20-27-9-2-4-11-32(27)41(35)43;1-2-9-28-24(8-1)16-17-26-20-23-35-37(36(26)28)32-13-7-12-29(38(32)40-35)25-18-21-27(22-19-25)39-33-14-5-3-10-30(33)31-11-4-6-15-34(31)39;1-3-12-25(13-4-1)32-23-33(26-14-5-2-6-15-26)38-36(37-32)39-34-18-10-9-17-29(34)31-21-27-20-19-24-11-7-8-16-28(24)30(27)22-35(31)39/h1-15,18-25H,16-17H2;1-15,18-23H,16-17H2;1-18,21-23H,19-20H2.

What are the key properties of 10-(4,6-diphenylpyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaene;11-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole;9-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]carbazole?

10-(4,6-diphenylpyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaene;11-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole;9-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]carbazole has a molecular weight of 1572.93 g/mol, XLogP of 30.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4,6-diphenylpyrimidin-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18-nonaene;11-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]benzo[a]carbazole;9-[4-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,16,18,20-nonaen-7-yl)phenyl]carbazole is sourced from PubChem (CID 158864977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).