4-(12,23-dioxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-14-yl)-2-phenylpyridine

C33H19NO2 — CID 164802757

IUPAC4-(12,23-dioxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-14-yl)-2-phenylpyridine
SMILESc1ccc(-c2cc(-c3cc4c5ccccc5oc4c4c3oc3ccc5ccccc5c34)ccn2)cc1
InChIInChI=1S/C33H19NO2/c1-2-9-21(10-3-1)27-18-22(16-17-34-27)25-19-26-24-12-6-7-13-28(24)35-33(26)31-30-23-11-5-4-8-20(23)14-15-29(30)36-32(25)31/h1-19H
InChIKeyGUYILRSLIIYFHQ-UHFFFAOYSA-N
MW461.52 g/mol
LogP9.37
Rot. Bonds2

About 4-(12,23-dioxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-14-yl)-2-phenylpyridine

4-(12,23-dioxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-14-yl)-2-phenylpyridine (PubChem CID 164802757) has the molecular formula C33H19NO2 and a molecular weight of 461.52 g/mol. Its IUPAC name is 4-(12,23-dioxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-14-yl)-2-phenylpyridine.

Molecular Properties

Compound Name4-(12,23-dioxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-14-yl)-2-phenylpyridine
PubChem CID164802757
Molecular FormulaC33H19NO2
Molecular Weight461.52 g/mol
Exact Mass461.14
IUPAC Name4-(12,23-dioxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-14-yl)-2-phenylpyridine
SMILESc1ccc(-c2cc(-c3cc4c5ccccc5oc4c4c3oc3ccc5ccccc5c34)ccn2)cc1
InChIInChI=1S/C33H19NO2/c1-2-9-21(10-3-1)27-18-22(16-17-34-27)25-19-26-24-12-6-7-13-28(24)35-33(26)31-30-23-11-5-4-8-20(23)14-15-29(30)36-32(25)31/h1-19H
InChIKeyGUYILRSLIIYFHQ-UHFFFAOYSA-N
XLogP9.37
TPSA39.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(12,23-dioxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-14-yl)-2-phenylpyridine with MolForge

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Related Compounds

4-(3,28-dioxaheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1,4(13),5,7,9,11,14,16,18(27),19,21,23,25-tridecaen-15-yl)-2-phenylpyridine
CID 164802692
4-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]quinoline
CID 126550908
4-(13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26-tridecaen-16-yl)-2-phenylpyridine
CID 164802921
2-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)phenyl]-4,6-diphenylpyrimidine
CID 126764196
trimethyl-[12-(2-phenyl-4-pyridinyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-2-yl]silane
CID 164802865
11-[9,10-bis(3-naphthalen-1-ylphenyl)anthracen-2-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene
CID 88568977
11-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-9,24-dioxahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1,3,5,7,10,12,14(23),15,17,19,21-undecaene
CID 90209334
14,31-bis(naphtho[2,1-b][1]benzofuran-9-yl)-12,17,29,34-tetraoxanonacyclo[18.14.0.03,18.04,16.05,13.06,11.021,33.022,30.023,28]tetratriaconta-1(20),2,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31-pentadecaene
CID 134556960
trimethyl-[12-(2-phenyl-4-pyridinyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-2-yl]silane
CID 164802656
4-(3-methyl-1-benzofuran-2-yl)-2-naphtho[2,1-b][1]benzofuran-6-ylpyridine
CID 165167951
14-[4-(10-phenylanthracen-9-yl)phenyl]-12,16-dioxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 130190122
10-[3-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130188801

Frequently Asked Questions

What is the IUPAC name of 4-(12,23-dioxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-14-yl)-2-phenylpyridine?
The IUPAC name of 4-(12,23-dioxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-14-yl)-2-phenylpyridine (CID 164802757) is 4-(12,23-dioxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-14-yl)-2-phenylpyridine.
What is the SMILES notation for 4-(12,23-dioxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-14-yl)-2-phenylpyridine?
The canonical SMILES for 4-(12,23-dioxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-14-yl)-2-phenylpyridine is c1ccc(-c2cc(-c3cc4c5ccccc5oc4c4c3oc3ccc5ccccc5c34)ccn2)cc1.
What is the InChIKey of 4-(12,23-dioxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-14-yl)-2-phenylpyridine?
The InChIKey is GUYILRSLIIYFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19NO2/c1-2-9-21(10-3-1)27-18-22(16-17-34-27)25-19-26-24-12-6-7-13-28(24)35-33(26)31-30-23-11-5-4-8-20(23)14-15-29(30)36-32(25)31/h1-19H.
What are the key properties of 4-(12,23-dioxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-14-yl)-2-phenylpyridine?
4-(12,23-dioxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-14-yl)-2-phenylpyridine has a molecular weight of 461.52 g/mol, XLogP of 9.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12,23-dioxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-14-yl)-2-phenylpyridine is sourced from PubChem (CID 164802757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).