8,8,14,14,22,22-hexakis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene

C63H51N — CID 102508254

IUPAC8,8,14,14,22,22-hexakis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cccc4c3N3c5c2cccc5C(c2ccc(C)cc2)(c2ccc(C)cc2)c2cccc(c23)C4(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C63H51N/c1-40-16-28-46(29-17-40)61(47-30-18-41(2)19-31-47)52-10-7-12-54-58(52)64-59-53(61)11-8-13-55(59)63(50-36-24-44(5)25-37-50,51-38-26-45(6)27-39-51)57-15-9-14-56(60(57)64)62(54,48-32-20-42(3)21-33-48)49-34-22-43(4)23-35-49/h7-39H,1-6H3
InChIKeyDLUXZJDCDZRTSY-UHFFFAOYSA-N
MW822.11 g/mol
LogP15.10
Rot. Bonds6

About 8,8,14,14,22,22-hexakis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene

8,8,14,14,22,22-hexakis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 102508254) has the molecular formula C63H51N and a molecular weight of 822.11 g/mol. Its IUPAC name is 8,8,14,14,22,22-hexakis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

Compound Name8,8,14,14,22,22-hexakis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
PubChem CID102508254
Molecular FormulaC63H51N
Molecular Weight822.11 g/mol
Exact Mass821.40
IUPAC Name8,8,14,14,22,22-hexakis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESCc1ccc(C2(c3ccc(C)cc3)c3cccc4c3N3c5c2cccc5C(c2ccc(C)cc2)(c2ccc(C)cc2)c2cccc(c23)C4(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C63H51N/c1-40-16-28-46(29-17-40)61(47-30-18-41(2)19-31-47)52-10-7-12-54-58(52)64-59-53(61)11-8-13-55(59)63(50-36-24-44(5)25-37-50,51-38-26-45(6)27-39-51)57-15-9-14-56(60(57)64)62(54,48-32-20-42(3)21-33-48)49-34-22-43(4)23-35-49/h7-39H,1-6H3
InChIKeyDLUXZJDCDZRTSY-UHFFFAOYSA-N
XLogP15.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.11
LogP ≤ 515.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 8,8,14,14,22,22-hexakis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,8,14,14,22,22-hexakis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The IUPAC name of 8,8,14,14,22,22-hexakis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 102508254) is 8,8,14,14,22,22-hexakis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene.
What is the SMILES notation for 8,8,14,14,22,22-hexakis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The canonical SMILES for 8,8,14,14,22,22-hexakis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene is Cc1ccc(C2(c3ccc(C)cc3)c3cccc4c3N3c5c2cccc5C(c2ccc(C)cc2)(c2ccc(C)cc2)c2cccc(c23)C4(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 8,8,14,14,22,22-hexakis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The InChIKey is DLUXZJDCDZRTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H51N/c1-40-16-28-46(29-17-40)61(47-30-18-41(2)19-31-47)52-10-7-12-54-58(52)64-59-53(61)11-8-13-55(59)63(50-36-24-44(5)25-37-50,51-38-26-45(6)27-39-51)57-15-9-14-56(60(57)64)62(54,48-32-20-42(3)21-33-48)49-34-22-43(4)23-35-49/h7-39H,1-6H3.
What are the key properties of 8,8,14,14,22,22-hexakis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
8,8,14,14,22,22-hexakis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 822.11 g/mol, XLogP of 15.10, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,14,14,22,22-hexakis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 102508254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).