13-[4-[4-(4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)phenyl]phenyl]-4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaene

C44H28N2O2 — CID 22960204

IUPAC13-[4-[4-(4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)phenyl]phenyl]-4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaene
SMILESc1ccc2c(c1)-c1cocc1-c1ccccc1N2c1ccc(-c2ccc(N3c4ccccc4-c4cocc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C44H28N2O2/c1-5-13-41-33(9-1)37-25-47-26-38(37)34-10-2-6-14-42(34)45(41)31-21-17-29(18-22-31)30-19-23-32(24-20-30)46-43-15-7-3-11-35(43)39-27-48-28-40(39)36-12-4-8-16-44(36)46/h1-28H
InChIKeyUZHSXYSGQQNXKK-UHFFFAOYSA-N
MW616.72 g/mol
LogP12.77
Rot. Bonds3

About 13-[4-[4-(4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)phenyl]phenyl]-4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaene

13-[4-[4-(4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)phenyl]phenyl]-4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaene (PubChem CID 22960204) has the molecular formula C44H28N2O2 and a molecular weight of 616.72 g/mol. Its IUPAC name is 13-[4-[4-(4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)phenyl]phenyl]-4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaene.

Molecular Properties

Compound Name13-[4-[4-(4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)phenyl]phenyl]-4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaene
PubChem CID22960204
Molecular FormulaC44H28N2O2
Molecular Weight616.72 g/mol
Exact Mass616.22
IUPAC Name13-[4-[4-(4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)phenyl]phenyl]-4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaene
SMILESc1ccc2c(c1)-c1cocc1-c1ccccc1N2c1ccc(-c2ccc(N3c4ccccc4-c4cocc4-c4ccccc43)cc2)cc1
InChIInChI=1S/C44H28N2O2/c1-5-13-41-33(9-1)37-25-47-26-38(37)34-10-2-6-14-42(34)45(41)31-21-17-29(18-22-31)30-19-23-32(24-20-30)46-43-15-7-3-11-35(43)39-27-48-28-40(39)36-12-4-8-16-44(36)46/h1-28H
InChIKeyUZHSXYSGQQNXKK-UHFFFAOYSA-N
XLogP12.77
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13-[4-[4-(4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)phenyl]phenyl]-4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaene with MolForge

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Related Compounds

14-[4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;vanadium
CID 159673552
11-[4-[4-(5,6-dimethylbenzo[b][1]benzazepin-11-yl)phenyl]phenyl]-5,6-dimethylbenzo[b][1]benzazepine
CID 18740114
4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]-N,N-bis[4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]phenyl]aniline
CID 22960197
14-[4-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),3,5,8,10,12,15,17-octaen-14-yl)phenyl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 144559190
14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 59838794
8-[4-[4-(8,16,23-triazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2,4,6,9,11,13,15,17,19,21-undecaen-8-yl)phenyl]phenyl]-8,16,23-triazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2,4,6,9,11,13,15,17,19,21-undecaene
CID 134998086
14-[4-[5-[5-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 22960200
methylphosphane;8-phenyl-22-[4-[4-(8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-22-yl)phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 145004152
11-[14-(2,3,4,5,6-pentadeuteriophenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl]-14-(4-phenylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 122659788
(10Z)-9-methylidene-2,19-bis(4-phenylphenyl)-2,19-diazatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),3,5,7,10,13,15,17-octaene
CID 118312773
4-phenyl-N-[4-(14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 129062242
3-[4-(8-oxa-21-azapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9,11,13,15,17,19,22,24-dodecaen-21-yl)phenyl]thioxanthen-9-one
CID 121420443

Frequently Asked Questions

What is the IUPAC name of 13-[4-[4-(4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)phenyl]phenyl]-4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaene?
The IUPAC name of 13-[4-[4-(4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)phenyl]phenyl]-4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaene (CID 22960204) is 13-[4-[4-(4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)phenyl]phenyl]-4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaene.
What is the SMILES notation for 13-[4-[4-(4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)phenyl]phenyl]-4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaene?
The canonical SMILES for 13-[4-[4-(4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)phenyl]phenyl]-4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaene is c1ccc2c(c1)-c1cocc1-c1ccccc1N2c1ccc(-c2ccc(N3c4ccccc4-c4cocc4-c4ccccc43)cc2)cc1.
What is the InChIKey of 13-[4-[4-(4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)phenyl]phenyl]-4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaene?
The InChIKey is UZHSXYSGQQNXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2O2/c1-5-13-41-33(9-1)37-25-47-26-38(37)34-10-2-6-14-42(34)45(41)31-21-17-29(18-22-31)30-19-23-32(24-20-30)46-43-15-7-3-11-35(43)39-27-48-28-40(39)36-12-4-8-16-44(36)46/h1-28H.
What are the key properties of 13-[4-[4-(4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)phenyl]phenyl]-4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaene?
13-[4-[4-(4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)phenyl]phenyl]-4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaene has a molecular weight of 616.72 g/mol, XLogP of 12.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[4-(4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)phenyl]phenyl]-4-oxa-13-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaene is sourced from PubChem (CID 22960204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).