2-(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 118502072

IUPAC2-(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-c2nc3ccccc3o2)cc1
InChIInChI=1S/C35H21N3O/c1-2-12-24(13-3-1)37-30-16-8-6-14-25(30)27-20-33-28(21-32(27)37)26-18-22-10-4-5-11-23(22)19-31(26)38(33)35-36-29-15-7-9-17-34(29)39-35/h1-21H
InChIKeyITTUXEDHILZTDE-UHFFFAOYSA-N
MW499.57 g/mol
LogP9.18
Rot. Bonds2

About 2-(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

2-(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 118502072) has the molecular formula C35H21N3O and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-(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 Name2-(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 CID118502072
Molecular FormulaC35H21N3O
Molecular Weight499.57 g/mol
Exact Mass499.17
IUPAC Name2-(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-c2nc3ccccc3o2)cc1
InChIInChI=1S/C35H21N3O/c1-2-12-24(13-3-1)37-30-16-8-6-14-25(30)27-20-33-28(21-32(27)37)26-18-22-10-4-5-11-23(22)19-31(26)38(33)35-36-29-15-7-9-17-34(29)39-35/h1-21H
InChIKeyITTUXEDHILZTDE-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 2-(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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Related Compounds

12-(1,3-benzoxazol-2-yl)-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
CID 118502783
2-(5-phenylindolo[3,2-b]carbazol-11-yl)-[1]benzofuro[2,3-g][1,3]benzoxazole
CID 167454422
2-(5-phenylindolo[3,2-b]carbazol-11-yl)chromeno[2,3-f][1,3]benzoxazol-10-one
CID 118531831
2-[3-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]carbazol-9-yl]-1,3-benzoxazole
CID 177074713
2-(3-chlorocarbazol-9-yl)-1,3-benzoxazole
CID 146370377
2-([1]benzothiolo[2,3-b]carbazol-7-yl)-1,3-benzoxazole
CID 118503047
16-(3-carbazol-9-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 155465799
11-[3-(5-phenylbenzo[b]carbazol-2-yl)carbazol-9-yl]-[1]benzofuro[3,2-b]quinoline
CID 138661428
2-[6-(1,3-benzoxazol-2-yl)-9-[4-(9-phenylcarbazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 155366571
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-1,3-benzoxazole
CID 118502310
12-phenyl-22-pyridin-2-yl-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-undecaene
CID 122464990
11-phenyl-[1]benzofuro[3,2-b]carbazole
CID 102324620

Frequently Asked Questions

What is the IUPAC name of 2-(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 2-(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 118502072) is 2-(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 2-(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 2-(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-c2nc3ccccc3o2)cc1.
What is the InChIKey of 2-(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 ITTUXEDHILZTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N3O/c1-2-12-24(13-3-1)37-30-16-8-6-14-25(30)27-20-33-28(21-32(27)37)26-18-22-10-4-5-11-23(22)19-31(26)38(33)35-36-29-15-7-9-17-34(29)39-35/h1-21H.
What are the key properties of 2-(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?
2-(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 2-(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 118502072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).