8,8,14,14,22,22-hexamethyl-5-phenyl-11-(4-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

C45H39N — CID 70885727

IUPAC8,8,14,14,22,22-hexamethyl-5-phenyl-11-(4-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCC1(C)c2cccc3c2N2c4c1cc(-c1ccccc1)cc4C(C)(C)c1cc(-c4ccc(-c5ccccc5)cc4)cc(c12)C3(C)C
InChIInChI=1S/C45H39N/c1-43(2)34-18-13-19-35-40(34)46-41-36(43)24-32(29-16-11-8-12-17-29)25-38(41)45(5,6)39-27-33(26-37(42(39)46)44(35,3)4)31-22-20-30(21-23-31)28-14-9-7-10-15-28/h7-27H,1-6H3
InChIKeyWEKSULNVWQVVMN-UHFFFAOYSA-N
MW593.81 g/mol
LogP12.08
Rot. Bonds3

About 8,8,14,14,22,22-hexamethyl-5-phenyl-11-(4-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

8,8,14,14,22,22-hexamethyl-5-phenyl-11-(4-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 70885727) has the molecular formula C45H39N and a molecular weight of 593.81 g/mol. Its IUPAC name is 8,8,14,14,22,22-hexamethyl-5-phenyl-11-(4-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name8,8,14,14,22,22-hexamethyl-5-phenyl-11-(4-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
PubChem CID70885727
Molecular FormulaC45H39N
Molecular Weight593.81 g/mol
Exact Mass593.31
IUPAC Name8,8,14,14,22,22-hexamethyl-5-phenyl-11-(4-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCC1(C)c2cccc3c2N2c4c1cc(-c1ccccc1)cc4C(C)(C)c1cc(-c4ccc(-c5ccccc5)cc4)cc(c12)C3(C)C
InChIInChI=1S/C45H39N/c1-43(2)34-18-13-19-35-40(34)46-41-36(43)24-32(29-16-11-8-12-17-29)25-38(41)45(5,6)39-27-33(26-37(42(39)46)44(35,3)4)31-22-20-30(21-23-31)28-14-9-7-10-15-28/h7-27H,1-6H3
InChIKeyWEKSULNVWQVVMN-UHFFFAOYSA-N
XLogP12.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.81
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 8,8,14,14,22,22-hexamethyl-5-phenyl-11-(4-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),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-hexamethyl-5-phenyl-11-(4-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 8,8,14,14,22,22-hexamethyl-5-phenyl-11-(4-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 70885727) is 8,8,14,14,22,22-hexamethyl-5-phenyl-11-(4-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 8,8,14,14,22,22-hexamethyl-5-phenyl-11-(4-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 8,8,14,14,22,22-hexamethyl-5-phenyl-11-(4-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is CC1(C)c2cccc3c2N2c4c1cc(-c1ccccc1)cc4C(C)(C)c1cc(-c4ccc(-c5ccccc5)cc4)cc(c12)C3(C)C.
What is the InChIKey of 8,8,14,14,22,22-hexamethyl-5-phenyl-11-(4-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The InChIKey is WEKSULNVWQVVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39N/c1-43(2)34-18-13-19-35-40(34)46-41-36(43)24-32(29-16-11-8-12-17-29)25-38(41)45(5,6)39-27-33(26-37(42(39)46)44(35,3)4)31-22-20-30(21-23-31)28-14-9-7-10-15-28/h7-27H,1-6H3.
What are the key properties of 8,8,14,14,22,22-hexamethyl-5-phenyl-11-(4-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?
8,8,14,14,22,22-hexamethyl-5-phenyl-11-(4-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 593.81 g/mol, XLogP of 12.08, 3 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-hexamethyl-5-phenyl-11-(4-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 70885727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).