12-[4-[4-(5a-methyl-9aH-dibenzofuran-3-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-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

C58H36N4O2 — CID 167043746

IUPAC12-[4-[4-(5a-methyl-9aH-dibenzofuran-3-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-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
SMILESCC12C=CC=CC1c1ccc(-c3nc(-c4ccc5ccccc5c4)nc(-c4c(-n5c6cc7ccccc7cc6c6cc7ccccc7cc65)ccc5c4oc4ccccc45)n3)cc1O2
InChIInChI=1S/C58H36N4O2/c1-58-27-11-10-19-47(58)44-24-23-41(33-52(44)64-58)56-59-55(40-22-21-34-12-2-3-13-35(34)28-40)60-57(61-56)53-48(26-25-43-42-18-8-9-20-51(42)63-54(43)53)62-49-31-38-16-6-4-14-36(38)29-45(49)46-30-37-15-5-7-17-39(37)32-50(46)62/h2-33,47H,1H3
InChIKeyRPUJEVRLLQQETO-UHFFFAOYSA-N
MW820.95 g/mol
LogP14.69
Rot. Bonds4

About 12-[4-[4-(5a-methyl-9aH-dibenzofuran-3-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-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-[4-[4-(5a-methyl-9aH-dibenzofuran-3-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-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 167043746) has the molecular formula C58H36N4O2 and a molecular weight of 820.95 g/mol. Its IUPAC name is 12-[4-[4-(5a-methyl-9aH-dibenzofuran-3-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-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 Name12-[4-[4-(5a-methyl-9aH-dibenzofuran-3-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-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 CID167043746
Molecular FormulaC58H36N4O2
Molecular Weight820.95 g/mol
Exact Mass820.28
IUPAC Name12-[4-[4-(5a-methyl-9aH-dibenzofuran-3-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-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
SMILESCC12C=CC=CC1c1ccc(-c3nc(-c4ccc5ccccc5c4)nc(-c4c(-n5c6cc7ccccc7cc6c6cc7ccccc7cc65)ccc5c4oc4ccccc45)n3)cc1O2
InChIInChI=1S/C58H36N4O2/c1-58-27-11-10-19-47(58)44-24-23-41(33-52(44)64-58)56-59-55(40-22-21-34-12-2-3-13-35(34)28-40)60-57(61-56)53-48(26-25-43-42-18-8-9-20-51(42)63-54(43)53)62-49-31-38-16-6-4-14-36(38)29-45(49)46-30-37-15-5-7-17-39(37)32-50(46)62/h2-33,47H,1H3
InChIKeyRPUJEVRLLQQETO-UHFFFAOYSA-N
XLogP14.69
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.95
LogP ≤ 514.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-[4-[4-(5a-methyl-9aH-dibenzofuran-3-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-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 with MolForge

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Related Compounds

5-[4-(4-carbazol-9-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]benzo[b]carbazole
CID 155042447
5-[4-(4-naphthalen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]benzo[b]carbazole
CID 155042478
5-[4-[4-naphthalen-2-yl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzo[b]carbazole
CID 167347943
5-[4-[4-phenanthren-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzo[b]carbazole
CID 167347729
5-[4-[4-naphthalen-2-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzo[b]carbazole
CID 167348048
5-[10-(4-dibenzofuran-2-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]benzo[b]carbazole
CID 167044059
5-[4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]benzo[b]carbazole
CID 167347914
5-[4-(4-carbazol-9-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]benzo[b]carbazole
CID 167347702
5-[4-(4-carbazol-9-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]benzo[b]carbazole
CID 167347748
5-[4-(4-dibenzothiophen-2-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]benzo[b]carbazole
CID 166700106
12-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-3-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 155450699
5-[10-[4-(6-methyl-6H-benzo[c]chromen-9-yl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]naphtho[1,2-b][1]benzofuran-9-yl]benzo[b]carbazole
CID 166699304

Frequently Asked Questions

What is the IUPAC name of 12-[4-[4-(5a-methyl-9aH-dibenzofuran-3-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-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-[4-[4-(5a-methyl-9aH-dibenzofuran-3-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-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 167043746) is 12-[4-[4-(5a-methyl-9aH-dibenzofuran-3-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-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-[4-[4-(5a-methyl-9aH-dibenzofuran-3-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-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-[4-[4-(5a-methyl-9aH-dibenzofuran-3-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-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 CC12C=CC=CC1c1ccc(-c3nc(-c4ccc5ccccc5c4)nc(-c4c(-n5c6cc7ccccc7cc6c6cc7ccccc7cc65)ccc5c4oc4ccccc45)n3)cc1O2.
What is the InChIKey of 12-[4-[4-(5a-methyl-9aH-dibenzofuran-3-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-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 RPUJEVRLLQQETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4O2/c1-58-27-11-10-19-47(58)44-24-23-41(33-52(44)64-58)56-59-55(40-22-21-34-12-2-3-13-35(34)28-40)60-57(61-56)53-48(26-25-43-42-18-8-9-20-51(42)63-54(43)53)62-49-31-38-16-6-4-14-36(38)29-45(49)46-30-37-15-5-7-17-39(37)32-50(46)62/h2-33,47H,1H3.
What are the key properties of 12-[4-[4-(5a-methyl-9aH-dibenzofuran-3-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-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-[4-[4-(5a-methyl-9aH-dibenzofuran-3-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-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 820.95 g/mol, XLogP of 14.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[4-(5a-methyl-9aH-dibenzofuran-3-yl)-6-naphthalen-2-yl-1,3,5-triazin-2-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 167043746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).