19-[3-[6-[9-(12-oxa-18,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-19-yl)carbazol-3-yl]-9-phenylcarbazol-3-yl]-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]-12-oxa-18,20-diazapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

C96H54N8O2 — CID 138527704

About 19-[3-[6-[9-(12-oxa-18,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-19-yl)carbazol-3-yl]-9-phenylcarbazol-3-yl]-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]-12-oxa-18,20-diazapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

19-[3-[6-[9-(12-oxa-18,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-19-yl)carbazol-3-yl]-9-phenylcarbazol-3-yl]-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]-12-oxa-18,20-diazapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (PubChem CID 138527704) has the molecular formula C96H54N8O2 and a molecular weight of 1351.54 g/mol. Its IUPAC name is 19-[3-[6-[9-(12-oxa-18,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-19-yl)carbazol-3-yl]-9-phenylcarbazol-3-yl]-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]-12-oxa-18,20-diazapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

Molecular Properties

• Compound Name: 19-[3-[6-[9-(12-oxa-18,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-19-yl)carbazol-3-yl]-9-phenylcarbazol-3-yl]-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]-12-oxa-18,20-diazapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
• PubChem CID: 138527704
• Molecular Formula: C96H54N8O2
• Molecular Weight: 1351.54 g/mol
• Exact Mass: 1350.44
• IUPAC Name: 19-[3-[6-[9-(12-oxa-18,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-19-yl)carbazol-3-yl]-9-phenylcarbazol-3-yl]-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]-12-oxa-18,20-diazapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccc7c(c6)c6cc(-c8ccc9c(c8)c8ccccc8n9-c8nc9c%10c(cccc%10n8)Oc8cc%10ccccc%10cc8-9)ccc6n7-c6ccccc6)ccc4n5-c4nc5c6c(cccc6n4)Oc4ccc6ccccc6c4-5)ccc32)cc1
• InChI: InChI=1S/C96H54N8O2/c1-3-20-64(21-4-1)101-78-29-13-11-25-67(78)69-47-58(33-40-80(69)101)62-37-44-84-73(51-62)74-52-63(38-45-85(74)104(84)96-98-77-28-16-32-87-92(77)94(100-96)90-66-24-10-9-17-55(66)39-46-88(90)105-87)61-35-42-82-72(50-61)71-49-60(34-41-81(71)102(82)65-22-5-2-6-23-65)59-36-43-83-70(48-59)68-26-12-14-30-79(68)103(83)95-97-76-27-15-31-86-91(76)93(99-95)75-53-56-18-7-8-19-57(56)54-89(75)106-86/h1-54H
• InChIKey: DJGWVUXHTRPETC-UHFFFAOYSA-N
• XLogP: 24.81
• TPSA: 89.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1351.54
LogP ≤ 5	24.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 19-[3-[6-[9-(12-oxa-18,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-19-yl)carbazol-3-yl]-9-phenylcarbazol-3-yl]-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]-12-oxa-18,20-diazapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The IUPAC name of 19-[3-[6-[9-(12-oxa-18,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-19-yl)carbazol-3-yl]-9-phenylcarbazol-3-yl]-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]-12-oxa-18,20-diazapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (CID 138527704) is 19-[3-[6-[9-(12-oxa-18,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-19-yl)carbazol-3-yl]-9-phenylcarbazol-3-yl]-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]-12-oxa-18,20-diazapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

What is the SMILES notation for 19-[3-[6-[9-(12-oxa-18,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-19-yl)carbazol-3-yl]-9-phenylcarbazol-3-yl]-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]-12-oxa-18,20-diazapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The canonical SMILES for 19-[3-[6-[9-(12-oxa-18,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-19-yl)carbazol-3-yl]-9-phenylcarbazol-3-yl]-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]-12-oxa-18,20-diazapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccc7c(c6)c6cc(-c8ccc9c(c8)c8ccccc8n9-c8nc9c%10c(cccc%10n8)Oc8cc%10ccccc%10cc8-9)ccc6n7-c6ccccc6)ccc4n5-c4nc5c6c(cccc6n4)Oc4ccc6ccccc6c4-5)ccc32)cc1.

What is the InChIKey of 19-[3-[6-[9-(12-oxa-18,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-19-yl)carbazol-3-yl]-9-phenylcarbazol-3-yl]-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]-12-oxa-18,20-diazapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The InChIKey is DJGWVUXHTRPETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H54N8O2/c1-3-20-64(21-4-1)101-78-29-13-11-25-67(78)69-47-58(33-40-80(69)101)62-37-44-84-73(51-62)74-52-63(38-45-85(74)104(84)96-98-77-28-16-32-87-92(77)94(100-96)90-66-24-10-9-17-55(66)39-46-88(90)105-87)61-35-42-82-72(50-61)71-49-60(34-41-81(71)102(82)65-22-5-2-6-23-65)59-36-43-83-70(48-59)68-26-12-14-30-79(68)103(83)95-97-76-27-15-31-86-91(76)93(99-95)75-53-56-18-7-8-19-57(56)54-89(75)106-86/h1-54H.

What are the key properties of 19-[3-[6-[9-(12-oxa-18,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-19-yl)carbazol-3-yl]-9-phenylcarbazol-3-yl]-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]-12-oxa-18,20-diazapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

19-[3-[6-[9-(12-oxa-18,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-19-yl)carbazol-3-yl]-9-phenylcarbazol-3-yl]-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]-12-oxa-18,20-diazapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene has a molecular weight of 1351.54 g/mol, XLogP of 24.81, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[3-[6-[9-(12-oxa-18,20-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-19-yl)carbazol-3-yl]-9-phenylcarbazol-3-yl]-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]-12-oxa-18,20-diazapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is sourced from PubChem (CID 138527704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).