6-(22-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole

C35H21N3O — CID 118502085

IUPAC6-(22-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole
SMILESc1ccc(-n2c3ccccc3c3cc4c(cc32)c2cc3ccccc3cc2n4-c2ccc3ncoc3c2)cc1
InChIInChI=1S/C35H21N3O/c1-2-10-24(11-3-1)37-31-13-7-6-12-26(31)28-19-34-29(20-33(28)37)27-16-22-8-4-5-9-23(22)17-32(27)38(34)25-14-15-30-35(18-25)39-21-36-30/h1-21H
InChIKeyJBTVDQMMUBWHQZ-UHFFFAOYSA-N
MW499.57 g/mol
LogP9.18
Rot. Bonds2

About 6-(22-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole

6-(22-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole (PubChem CID 118502085) has the molecular formula C35H21N3O and a molecular weight of 499.57 g/mol. Its IUPAC name is 6-(22-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-(22-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole
PubChem CID118502085
Molecular FormulaC35H21N3O
Molecular Weight499.57 g/mol
Exact Mass499.17
IUPAC Name6-(22-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole
SMILESc1ccc(-n2c3ccccc3c3cc4c(cc32)c2cc3ccccc3cc2n4-c2ccc3ncoc3c2)cc1
InChIInChI=1S/C35H21N3O/c1-2-10-24(11-3-1)37-31-13-7-6-12-26(31)28-19-34-29(20-33(28)37)27-16-22-8-4-5-9-23(22)17-32(27)38(34)25-14-15-30-35(18-25)39-21-36-30/h1-21H
InChIKeyJBTVDQMMUBWHQZ-UHFFFAOYSA-N
XLogP9.18
TPSA35.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(22-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(22-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole?
The IUPAC name of 6-(22-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole (CID 118502085) is 6-(22-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole.
What is the SMILES notation for 6-(22-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole?
The canonical SMILES for 6-(22-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole is c1ccc(-n2c3ccccc3c3cc4c(cc32)c2cc3ccccc3cc2n4-c2ccc3ncoc3c2)cc1.
What is the InChIKey of 6-(22-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole?
The InChIKey is JBTVDQMMUBWHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N3O/c1-2-10-24(11-3-1)37-31-13-7-6-12-26(31)28-19-34-29(20-33(28)37)27-16-22-8-4-5-9-23(22)17-32(27)38(34)25-14-15-30-35(18-25)39-21-36-30/h1-21H.
What are the key properties of 6-(22-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole?
6-(22-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole has a molecular weight of 499.57 g/mol, XLogP of 9.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(22-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole is sourced from PubChem (CID 118502085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).