6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole-2-carbonitrile

C62H33N5O2 — CID 126551243

About 6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole-2-carbonitrile

6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole-2-carbonitrile (PubChem CID 126551243) has the molecular formula C62H33N5O2 and a molecular weight of 879.98 g/mol. Its IUPAC name is 6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole-2-carbonitrile
• PubChem CID: 126551243
• Molecular Formula: C62H33N5O2
• Molecular Weight: 879.98 g/mol
• Exact Mass: 879.26
• IUPAC Name: 6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole-2-carbonitrile
• SMILES: N#Cc1ccc2c3cc(-c4nc(-c5cc6ccccc6c6c5oc5ccc7ccccc7c56)nc(-c5cc6ccccc6c6c5oc5ccc7ccccc7c56)n4)ccc3n(-c3ccccc3)c2c1
• InChI: InChI=1S/C62H33N5O2/c63-34-35-22-26-46-47-33-40(23-27-50(47)67(51(46)30-35)41-16-2-1-3-17-41)60-64-61(48-31-38-14-6-10-20-44(38)56-54-42-18-8-4-12-36(42)24-28-52(54)68-58(48)56)66-62(65-60)49-32-39-15-7-11-21-45(39)57-55-43-19-9-5-13-37(43)25-29-53(55)69-59(49)57/h1-33H
• InChIKey: UXNAVMMHGWUCHC-UHFFFAOYSA-N
• XLogP: 16.25
• TPSA: 93.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.98
LogP ≤ 5	16.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole-2-carbonitrile?

The IUPAC name of 6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole-2-carbonitrile (CID 126551243) is 6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole-2-carbonitrile.

What is the SMILES notation for 6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole-2-carbonitrile?

The canonical SMILES for 6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole-2-carbonitrile is N#Cc1ccc2c3cc(-c4nc(-c5cc6ccccc6c6c5oc5ccc7ccccc7c56)nc(-c5cc6ccccc6c6c5oc5ccc7ccccc7c56)n4)ccc3n(-c3ccccc3)c2c1.

What is the InChIKey of 6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole-2-carbonitrile?

The InChIKey is UXNAVMMHGWUCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H33N5O2/c63-34-35-22-26-46-47-33-40(23-27-50(47)67(51(46)30-35)41-16-2-1-3-17-41)60-64-61(48-31-38-14-6-10-20-44(38)56-54-42-18-8-4-12-36(42)24-28-52(54)68-58(48)56)66-62(65-60)49-32-39-15-7-11-21-45(39)57-55-43-19-9-5-13-37(43)25-29-53(55)69-59(49)57/h1-33H.

What are the key properties of 6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole-2-carbonitrile?

6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole-2-carbonitrile has a molecular weight of 879.98 g/mol, XLogP of 16.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole-2-carbonitrile is sourced from PubChem (CID 126551243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).