7-[7-[4-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-1,3,5-triazin-2-yl]tetraphenylen-2-yl]benzimidazolo[2,1-b][1,3]benzoxazole

C63H36N6O — CID 140920504

IUPAC7-[7-[4-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-1,3,5-triazin-2-yl]tetraphenylen-2-yl]benzimidazolo[2,1-b][1,3]benzoxazole
SMILESc1ccc2c(c1)-c1ccccc1-c1cc(-c3cccc4c3nc3oc5ccccc5n34)ccc1-c1ccc(-c3ncnc(-c4ccc5c(c4)-c4ccccc4-c4ccccc4-c4ncccc4-5)n3)cc1-2
InChIInChI=1S/C63H36N6O/c1-4-17-45-41(13-1)42-14-2-5-18-46(42)54-34-38(27-30-49(54)48-29-26-37(33-53(45)48)40-21-11-24-57-60(40)67-63-69(57)56-23-9-10-25-58(56)70-63)61-65-36-66-62(68-61)39-28-31-50-52-22-12-32-64-59(52)51-20-8-7-16-44(51)43-15-3-6-19-47(43)55(50)35-39/h1-36H/b42-41-,44-43-,49-48-,52-50-,53-45-,54-46-,55-47-,59-51+
InChIKeyNNJVTHJOCDHSSD-VGJULXRYSA-N
MW893.02 g/mol
LogP15.78
Rot. Bonds3

About 7-[7-[4-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-1,3,5-triazin-2-yl]tetraphenylen-2-yl]benzimidazolo[2,1-b][1,3]benzoxazole

7-[7-[4-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-1,3,5-triazin-2-yl]tetraphenylen-2-yl]benzimidazolo[2,1-b][1,3]benzoxazole (PubChem CID 140920504) has the molecular formula C63H36N6O and a molecular weight of 893.02 g/mol. Its IUPAC name is 7-[7-[4-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-1,3,5-triazin-2-yl]tetraphenylen-2-yl]benzimidazolo[2,1-b][1,3]benzoxazole.

Molecular Properties

Compound Name7-[7-[4-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-1,3,5-triazin-2-yl]tetraphenylen-2-yl]benzimidazolo[2,1-b][1,3]benzoxazole
PubChem CID140920504
Molecular FormulaC63H36N6O
Molecular Weight893.02 g/mol
Exact Mass892.30
IUPAC Name7-[7-[4-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-1,3,5-triazin-2-yl]tetraphenylen-2-yl]benzimidazolo[2,1-b][1,3]benzoxazole
SMILESc1ccc2c(c1)-c1ccccc1-c1cc(-c3cccc4c3nc3oc5ccccc5n34)ccc1-c1ccc(-c3ncnc(-c4ccc5c(c4)-c4ccccc4-c4ccccc4-c4ncccc4-5)n3)cc1-2
InChIInChI=1S/C63H36N6O/c1-4-17-45-41(13-1)42-14-2-5-18-46(42)54-34-38(27-30-49(54)48-29-26-37(33-53(45)48)40-21-11-24-57-60(40)67-63-69(57)56-23-9-10-25-58(56)70-63)61-65-36-66-62(68-61)39-28-31-50-52-22-12-32-64-59(52)51-20-8-7-16-44(51)43-15-3-6-19-47(43)55(50)35-39/h1-36H/b42-41-,44-43-,49-48-,52-50-,53-45-,54-46-,55-47-,59-51+
InChIKeyNNJVTHJOCDHSSD-VGJULXRYSA-N
XLogP15.78
TPSA82.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.02
LogP ≤ 515.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[7-[4-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-1,3,5-triazin-2-yl]tetraphenylen-2-yl]benzimidazolo[2,1-b][1,3]benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[7-[4-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-1,3,5-triazin-2-yl]tetraphenylen-2-yl]benzimidazolo[2,1-b][1,3]benzoxazole?
The IUPAC name of 7-[7-[4-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-1,3,5-triazin-2-yl]tetraphenylen-2-yl]benzimidazolo[2,1-b][1,3]benzoxazole (CID 140920504) is 7-[7-[4-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-1,3,5-triazin-2-yl]tetraphenylen-2-yl]benzimidazolo[2,1-b][1,3]benzoxazole.
What is the SMILES notation for 7-[7-[4-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-1,3,5-triazin-2-yl]tetraphenylen-2-yl]benzimidazolo[2,1-b][1,3]benzoxazole?
The canonical SMILES for 7-[7-[4-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-1,3,5-triazin-2-yl]tetraphenylen-2-yl]benzimidazolo[2,1-b][1,3]benzoxazole is c1ccc2c(c1)-c1ccccc1-c1cc(-c3cccc4c3nc3oc5ccccc5n34)ccc1-c1ccc(-c3ncnc(-c4ccc5c(c4)-c4ccccc4-c4ccccc4-c4ncccc4-5)n3)cc1-2.
What is the InChIKey of 7-[7-[4-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-1,3,5-triazin-2-yl]tetraphenylen-2-yl]benzimidazolo[2,1-b][1,3]benzoxazole?
The InChIKey is NNJVTHJOCDHSSD-VGJULXRYSA-N. The full InChI is InChI=1S/C63H36N6O/c1-4-17-45-41(13-1)42-14-2-5-18-46(42)54-34-38(27-30-49(54)48-29-26-37(33-53(45)48)40-21-11-24-57-60(40)67-63-69(57)56-23-9-10-25-58(56)70-63)61-65-36-66-62(68-61)39-28-31-50-52-22-12-32-64-59(52)51-20-8-7-16-44(51)43-15-3-6-19-47(43)55(50)35-39/h1-36H/b42-41-,44-43-,49-48-,52-50-,53-45-,54-46-,55-47-,59-51+.
What are the key properties of 7-[7-[4-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-1,3,5-triazin-2-yl]tetraphenylen-2-yl]benzimidazolo[2,1-b][1,3]benzoxazole?
7-[7-[4-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-1,3,5-triazin-2-yl]tetraphenylen-2-yl]benzimidazolo[2,1-b][1,3]benzoxazole has a molecular weight of 893.02 g/mol, XLogP of 15.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-[4-(3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-1,3,5-triazin-2-yl]tetraphenylen-2-yl]benzimidazolo[2,1-b][1,3]benzoxazole is sourced from PubChem (CID 140920504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).