12-[1-[2-naphthalen-1-yl-4-(9-phenylcarbazol-3-yl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

C63H39N5O — CID 167043912

About 12-[1-[2-naphthalen-1-yl-4-(9-phenylcarbazol-3-yl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

12-[1-[2-naphthalen-1-yl-4-(9-phenylcarbazol-3-yl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (PubChem CID 167043912) has the molecular formula C63H39N5O and a molecular weight of 882.04 g/mol. Its IUPAC name is 12-[1-[2-naphthalen-1-yl-4-(9-phenylcarbazol-3-yl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 12-[1-[2-naphthalen-1-yl-4-(9-phenylcarbazol-3-yl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
• PubChem CID: 167043912
• Molecular Formula: C63H39N5O
• Molecular Weight: 882.04 g/mol
• Exact Mass: 881.32
• IUPAC Name: 12-[1-[2-naphthalen-1-yl-4-(9-phenylcarbazol-3-yl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
• SMILES: c1ccc(-n2c3ccccc3c3cc(C4=NC(c5cccc6ccccc56)NC(c5cc(-n6c7cc8ccccc8cc7c7cc8ccccc8cc76)cc6oc7ccccc7c56)=N4)ccc32)cc1
• InChI: InChI=1S/C63H39N5O/c1-2-21-44(22-3-1)67-54-27-12-10-24-47(54)50-33-43(29-30-55(50)67)61-64-62(48-26-14-20-38-15-8-9-23-46(38)48)66-63(65-61)53-36-45(37-59-60(53)49-25-11-13-28-58(49)69-59)68-56-34-41-18-6-4-16-39(41)31-51(56)52-32-40-17-5-7-19-42(40)35-57(52)68/h1-37,62H,(H,64,65,66)
• InChIKey: NKAVSFVUPPKNEP-UHFFFAOYSA-N
• XLogP: 15.74
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.04
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-[1-[2-naphthalen-1-yl-4-(9-phenylcarbazol-3-yl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The IUPAC name of 12-[1-[2-naphthalen-1-yl-4-(9-phenylcarbazol-3-yl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (CID 167043912) is 12-[1-[2-naphthalen-1-yl-4-(9-phenylcarbazol-3-yl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

What is the SMILES notation for 12-[1-[2-naphthalen-1-yl-4-(9-phenylcarbazol-3-yl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The canonical SMILES for 12-[1-[2-naphthalen-1-yl-4-(9-phenylcarbazol-3-yl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is c1ccc(-n2c3ccccc3c3cc(C4=NC(c5cccc6ccccc56)NC(c5cc(-n6c7cc8ccccc8cc7c7cc8ccccc8cc76)cc6oc7ccccc7c56)=N4)ccc32)cc1.

What is the InChIKey of 12-[1-[2-naphthalen-1-yl-4-(9-phenylcarbazol-3-yl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The InChIKey is NKAVSFVUPPKNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39N5O/c1-2-21-44(22-3-1)67-54-27-12-10-24-47(54)50-33-43(29-30-55(50)67)61-64-62(48-26-14-20-38-15-8-9-23-46(38)48)66-63(65-61)53-36-45(37-59-60(53)49-25-11-13-28-58(49)69-59)68-56-34-41-18-6-4-16-39(41)31-51(56)52-32-40-17-5-7-19-42(40)35-57(52)68/h1-37,62H,(H,64,65,66).

What are the key properties of 12-[1-[2-naphthalen-1-yl-4-(9-phenylcarbazol-3-yl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

12-[1-[2-naphthalen-1-yl-4-(9-phenylcarbazol-3-yl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene has a molecular weight of 882.04 g/mol, XLogP of 15.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[1-[2-naphthalen-1-yl-4-(9-phenylcarbazol-3-yl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is sourced from PubChem (CID 167043912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).