11-(4-phenylphenyl)-25-oxa-15-thia-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene

C34H21NOS — CID 164714172

IUPAC11-(4-phenylphenyl)-25-oxa-15-thia-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene
SMILESc1ccc(-c2ccc(-c3cc4c5c(c3)Oc3ccc6cccc(c6c3S5)-c3ccccc3N4)cc2)cc1
InChIInChI=1S/C34H21NOS/c1-2-7-21(8-3-1)22-13-15-23(16-14-22)25-19-29-33-31(20-25)36-30-18-17-24-9-6-11-27(32(24)34(30)37-33)26-10-4-5-12-28(26)35-29/h1-20,35H
InChIKeyDDRDGUNTPKHVTE-UHFFFAOYSA-N
MW491.62 g/mol
LogP10.15
Rot. Bonds2

About 11-(4-phenylphenyl)-25-oxa-15-thia-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene

11-(4-phenylphenyl)-25-oxa-15-thia-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene (PubChem CID 164714172) has the molecular formula C34H21NOS and a molecular weight of 491.62 g/mol. Its IUPAC name is 11-(4-phenylphenyl)-25-oxa-15-thia-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene.

Molecular Properties

Compound Name11-(4-phenylphenyl)-25-oxa-15-thia-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene
PubChem CID164714172
Molecular FormulaC34H21NOS
Molecular Weight491.62 g/mol
Exact Mass491.13
IUPAC Name11-(4-phenylphenyl)-25-oxa-15-thia-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene
SMILESc1ccc(-c2ccc(-c3cc4c5c(c3)Oc3ccc6cccc(c6c3S5)-c3ccccc3N4)cc2)cc1
InChIInChI=1S/C34H21NOS/c1-2-7-21(8-3-1)22-13-15-23(16-14-22)25-19-29-33-31(20-25)36-30-18-17-24-9-6-11-27(32(24)34(30)37-33)26-10-4-5-12-28(26)35-29/h1-20,35H
InChIKeyDDRDGUNTPKHVTE-UHFFFAOYSA-N
XLogP10.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 510.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 11-(4-phenylphenyl)-25-oxa-15-thia-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene with MolForge

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Related Compounds

4-phenyl-11-(3-pyren-1-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171045655
5-phenyl-12-[3-phenyl-5-(6-phenylpyren-1-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171044835
4-phenyl-11-pyren-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171045749
5-phenyl-12-[4-(6-phenylpyren-1-yl)naphthalen-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171045918
4-[5-(4-phenylphenyl)thiophen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 177298217
4-[3-phenyl-5-(6-phenylpyren-2-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 171045502
4-[4-(4-phenylphenyl)phenyl]-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene
CID 90267061
4-[10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 176590301
2-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 164937283
2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 164937287
N-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-5-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 122493278
2-(4-naphthalen-2-ylphenyl)-4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-6-phenyl-1,3,5-triazine
CID 164937187

Frequently Asked Questions

What is the IUPAC name of 11-(4-phenylphenyl)-25-oxa-15-thia-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene?
The IUPAC name of 11-(4-phenylphenyl)-25-oxa-15-thia-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene (CID 164714172) is 11-(4-phenylphenyl)-25-oxa-15-thia-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene.
What is the SMILES notation for 11-(4-phenylphenyl)-25-oxa-15-thia-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene?
The canonical SMILES for 11-(4-phenylphenyl)-25-oxa-15-thia-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene is c1ccc(-c2ccc(-c3cc4c5c(c3)Oc3ccc6cccc(c6c3S5)-c3ccccc3N4)cc2)cc1.
What is the InChIKey of 11-(4-phenylphenyl)-25-oxa-15-thia-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene?
The InChIKey is DDRDGUNTPKHVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21NOS/c1-2-7-21(8-3-1)22-13-15-23(16-14-22)25-19-29-33-31(20-25)36-30-18-17-24-9-6-11-27(32(24)34(30)37-33)26-10-4-5-12-28(26)35-29/h1-20,35H.
What are the key properties of 11-(4-phenylphenyl)-25-oxa-15-thia-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene?
11-(4-phenylphenyl)-25-oxa-15-thia-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene has a molecular weight of 491.62 g/mol, XLogP of 10.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-phenylphenyl)-25-oxa-15-thia-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene is sourced from PubChem (CID 164714172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).