12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyldibenzofuran-4-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

C53H32N4O — CID 166495776

IUPAC12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyldibenzofuran-4-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
SMILESc1ccc(-c2cc(-n3c4cc5ccccc5cc4c4cc5ccccc5cc43)c3oc4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4c3c2)cc1
InChIInChI=1S/C53H32N4O/c1-4-15-33(16-5-1)40-29-44-49-41(53-55-51(34-17-6-2-7-18-34)54-52(56-53)35-19-8-3-9-20-35)25-14-26-48(49)58-50(44)47(32-40)57-45-30-38-23-12-10-21-36(38)27-42(45)43-28-37-22-11-13-24-39(37)31-46(43)57/h1-32H
InChIKeyMBACNWWKIOHKBP-UHFFFAOYSA-N
MW740.87 g/mol
LogP13.84
Rot. Bonds5

About 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyldibenzofuran-4-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-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyldibenzofuran-4-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 166495776) has the molecular formula C53H32N4O and a molecular weight of 740.87 g/mol. Its IUPAC name is 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyldibenzofuran-4-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-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyldibenzofuran-4-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 CID166495776
Molecular FormulaC53H32N4O
Molecular Weight740.87 g/mol
Exact Mass740.26
IUPAC Name12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyldibenzofuran-4-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
SMILESc1ccc(-c2cc(-n3c4cc5ccccc5cc4c4cc5ccccc5cc43)c3oc4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4c3c2)cc1
InChIInChI=1S/C53H32N4O/c1-4-15-33(16-5-1)40-29-44-49-41(53-55-51(34-17-6-2-7-18-34)54-52(56-53)35-19-8-3-9-20-35)25-14-26-48(49)58-50(44)47(32-40)57-45-30-38-23-12-10-21-36(38)27-42(45)43-28-37-22-11-13-24-39(37)31-46(43)57/h1-32H
InChIKeyMBACNWWKIOHKBP-UHFFFAOYSA-N
XLogP13.84
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.87
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyldibenzofuran-4-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

9-[2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]carbazole
CID 166495909
9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]carbazole
CID 166496047
12-[2-[4-(9-phenylcarbazol-4-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-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 166699655
7-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyldibenzofuran-4-yl]-10-phenylbenzo[c]carbazole
CID 166495798
5-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]benzo[b]carbazole
CID 155043263
5-[1-[4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole
CID 164715102
5-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]benzo[b]carbazole
CID 166495995
3-[4-[4-[4-(6-benzo[a]carbazol-11-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-5-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]benzo[b]carbazole
CID 146491418
12-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-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 155042959
2,6-diphenyl-9-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]carbazole
CID 146333950
5-[4-[4-naphthalen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]benzo[b]carbazole
CID 166699258
2-(6,8-diphenyldibenzofuran-1-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 147117573

Frequently Asked Questions

What is the IUPAC name of 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyldibenzofuran-4-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-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyldibenzofuran-4-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 166495776) is 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyldibenzofuran-4-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-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyldibenzofuran-4-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-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyldibenzofuran-4-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(-c2cc(-n3c4cc5ccccc5cc4c4cc5ccccc5cc43)c3oc4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4c3c2)cc1.
What is the InChIKey of 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyldibenzofuran-4-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 MBACNWWKIOHKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4O/c1-4-15-33(16-5-1)40-29-44-49-41(53-55-51(34-17-6-2-7-18-34)54-52(56-53)35-19-8-3-9-20-35)25-14-26-48(49)58-50(44)47(32-40)57-45-30-38-23-12-10-21-36(38)27-42(45)43-28-37-22-11-13-24-39(37)31-46(43)57/h1-32H.
What are the key properties of 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyldibenzofuran-4-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-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyldibenzofuran-4-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 740.87 g/mol, XLogP of 13.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyldibenzofuran-4-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 166495776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).