21-(4-phenylcyclohexa-1,3-dien-1-yl)-8-oxa-3,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene

C33H22N2O — CID 145354181

IUPAC21-(4-phenylcyclohexa-1,3-dien-1-yl)-8-oxa-3,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene
SMILESC1=C(c2ccccc2)CCC(n2c3ccccc3c3c4cccc5c4c(cc32)-c2ncccc2O5)=C1
InChIInChI=1S/C33H22N2O/c1-2-8-21(9-3-1)22-15-17-23(18-16-22)35-27-12-5-4-10-24(27)31-25-11-6-13-29-32(25)26(20-28(31)35)33-30(36-29)14-7-19-34-33/h1-15,17,19-20H,16,18H2
InChIKeyHMRSOSTYOHWELP-UHFFFAOYSA-N
MW462.55 g/mol
LogP8.83
Rot. Bonds2

About 21-(4-phenylcyclohexa-1,3-dien-1-yl)-8-oxa-3,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene

21-(4-phenylcyclohexa-1,3-dien-1-yl)-8-oxa-3,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene (PubChem CID 145354181) has the molecular formula C33H22N2O and a molecular weight of 462.55 g/mol. Its IUPAC name is 21-(4-phenylcyclohexa-1,3-dien-1-yl)-8-oxa-3,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene.

Molecular Properties

Compound Name21-(4-phenylcyclohexa-1,3-dien-1-yl)-8-oxa-3,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene
PubChem CID145354181
Molecular FormulaC33H22N2O
Molecular Weight462.55 g/mol
Exact Mass462.17
IUPAC Name21-(4-phenylcyclohexa-1,3-dien-1-yl)-8-oxa-3,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene
SMILESC1=C(c2ccccc2)CCC(n2c3ccccc3c3c4cccc5c4c(cc32)-c2ncccc2O5)=C1
InChIInChI=1S/C33H22N2O/c1-2-8-21(9-3-1)22-15-17-23(18-16-22)35-27-12-5-4-10-24(27)31-25-11-6-13-29-32(25)26(20-28(31)35)33-30(36-29)14-7-19-34-33/h1-15,17,19-20H,16,18H2
InChIKeyHMRSOSTYOHWELP-UHFFFAOYSA-N
XLogP8.83
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 21-(4-phenylcyclohexa-1,3-dien-1-yl)-8-oxa-3,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene with MolForge

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Related Compounds

4-(9-phenylcarbazol-3-yl)-21-(3-phenylphenyl)-8-oxa-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene
CID 167138057
9-[4-[4-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]carbazole
CID 71175979
21-naphthalen-2-yl-5-[3-(3-phenylphenyl)carbazol-9-yl]-8-oxa-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene
CID 170448395
21-phenyl-18-[9-(4-phenylphenyl)carbazol-3-yl]-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene
CID 170448253
21-[3-(2,7-diphenylcarbazol-9-yl)phenyl]-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15,17,19,22-undecaene
CID 167138237
21-naphthalen-1-yl-17-(9-phenylcarbazol-3-yl)-8-oxa-21-azahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2,4,6,9,11,13(24),14(22),15(20),16,18-undecaene
CID 167137798
21-phenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene
CID 167138118
4-(3-phenylcarbazol-9-yl)-11-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaene
CID 130326305
2,16-diphenyl-11-(4-phenylcyclohexa-1,3-dien-1-yl)-2,11,16,25-tetrazaheptacyclo[15.11.0.03,15.04,12.05,10.018,26.019,24]octacosa-1(17),3(15),4(12),5,7,9,13,18(26),19,21,23,27-dodecaene
CID 126570862
18-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]-21-phenyl-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene
CID 167137905
9-[3-[3-[2-(3-carbazol-9-ylphenyl)-3-pyridinyl]-2-pyridinyl]phenyl]carbazole
CID 122433877
21-(9,10-dihydro-1,10-phenanthrolin-5-yl)-5-(9-phenylcarbazol-3-yl)-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3(8),4,6,9,11,13,15,17,19,22-undecaene
CID 167137769

Frequently Asked Questions

What is the IUPAC name of 21-(4-phenylcyclohexa-1,3-dien-1-yl)-8-oxa-3,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene?
The IUPAC name of 21-(4-phenylcyclohexa-1,3-dien-1-yl)-8-oxa-3,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene (CID 145354181) is 21-(4-phenylcyclohexa-1,3-dien-1-yl)-8-oxa-3,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene.
What is the SMILES notation for 21-(4-phenylcyclohexa-1,3-dien-1-yl)-8-oxa-3,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene?
The canonical SMILES for 21-(4-phenylcyclohexa-1,3-dien-1-yl)-8-oxa-3,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene is C1=C(c2ccccc2)CCC(n2c3ccccc3c3c4cccc5c4c(cc32)-c2ncccc2O5)=C1.
What is the InChIKey of 21-(4-phenylcyclohexa-1,3-dien-1-yl)-8-oxa-3,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene?
The InChIKey is HMRSOSTYOHWELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N2O/c1-2-8-21(9-3-1)22-15-17-23(18-16-22)35-27-12-5-4-10-24(27)31-25-11-6-13-29-32(25)26(20-28(31)35)33-30(36-29)14-7-19-34-33/h1-15,17,19-20H,16,18H2.
What are the key properties of 21-(4-phenylcyclohexa-1,3-dien-1-yl)-8-oxa-3,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene?
21-(4-phenylcyclohexa-1,3-dien-1-yl)-8-oxa-3,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene has a molecular weight of 462.55 g/mol, XLogP of 8.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(4-phenylcyclohexa-1,3-dien-1-yl)-8-oxa-3,21-diazahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15,17,19-undecaene is sourced from PubChem (CID 145354181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).