10-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene-15,9'-fluorene]-6-ylphenoxazine

C49H27NO2 — CID 153278213

IUPAC10-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene-15,9'-fluorene]-6-ylphenoxazine
SMILESC1=Cc2ccc3c4c(ccc1c24)-c1c(ccc2c1oc1c(N4c5ccccc5Oc5ccccc54)cccc12)C31c2ccccc2-c2ccccc21
InChIInChI=1S/C49H27NO2/c1-3-13-35-30(10-1)31-11-2-4-14-36(31)49(35)37-26-23-29-21-20-28-22-24-34(45(37)44(28)29)46-38(49)27-25-33-32-12-9-17-41(47(32)52-48(33)46)50-39-15-5-7-18-42(39)51-43-19-8-6-16-40(43)50/h1-27H
InChIKeyCIESSVBLLSVUJW-UHFFFAOYSA-N
MW661.76 g/mol
LogP13.14
Rot. Bonds1

About 10-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene-15,9'-fluorene]-6-ylphenoxazine

10-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene-15,9'-fluorene]-6-ylphenoxazine (PubChem CID 153278213) has the molecular formula C49H27NO2 and a molecular weight of 661.76 g/mol. Its IUPAC name is 10-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene-15,9'-fluorene]-6-ylphenoxazine.

Molecular Properties

Compound Name10-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene-15,9'-fluorene]-6-ylphenoxazine
PubChem CID153278213
Molecular FormulaC49H27NO2
Molecular Weight661.76 g/mol
Exact Mass661.20
IUPAC Name10-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene-15,9'-fluorene]-6-ylphenoxazine
SMILESC1=Cc2ccc3c4c(ccc1c24)-c1c(ccc2c1oc1c(N4c5ccccc5Oc5ccccc54)cccc12)C31c2ccccc2-c2ccccc21
InChIInChI=1S/C49H27NO2/c1-3-13-35-30(10-1)31-11-2-4-14-36(31)49(35)37-26-23-29-21-20-28-22-24-34(45(37)44(28)29)46-38(49)27-25-33-32-12-9-17-41(47(32)52-48(33)46)50-39-15-5-7-18-42(39)51-43-19-8-6-16-40(43)50/h1-27H
InChIKeyCIESSVBLLSVUJW-UHFFFAOYSA-N
XLogP13.14
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.76
LogP ≤ 513.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 10-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene-15,9'-fluorene]-6-ylphenoxazine with MolForge

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Related Compounds

10,10-bis(3,4-dimethylphenyl)-14,14-dimethyl-21-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene-15,9'-fluorene]-6-yl-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 153278235
21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene]-6'-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 153278250
21,21-dimethyl-14-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 146250001
10,10-dimethyl-21,21-diphenyl-14-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-14-aza-10-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 153278237
3,7-diphenyl-10-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-4-ylphenoxazine
CID 121444463
7,7,13-trimethyl-12-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene-15,9'-fluorene]-6-yl-4a,13a-dihydroindolo[3,2-c]acridine
CID 146249961
14-(4',4'-dimethylspiro[fluorene-9,15'-heptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene]-6'-yl)-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 153278201
10,10,21,21-tetramethyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene]-6'-yl-14-aza-10-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 153278247
N-dibenzofuran-4-yl-N-(9,9-dimethylfluoren-2-yl)spiro[8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,9'-fluorene]-4'-amine
CID 167116671
10-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2,7-diphenylspiro[acridine-9,9'-xanthene]
CID 121382487
CID 146495452
CID 146495452
10-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenoxazine
CID 135229425

Frequently Asked Questions

What is the IUPAC name of 10-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene-15,9'-fluorene]-6-ylphenoxazine?
The IUPAC name of 10-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene-15,9'-fluorene]-6-ylphenoxazine (CID 153278213) is 10-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene-15,9'-fluorene]-6-ylphenoxazine.
What is the SMILES notation for 10-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene-15,9'-fluorene]-6-ylphenoxazine?
The canonical SMILES for 10-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene-15,9'-fluorene]-6-ylphenoxazine is C1=Cc2ccc3c4c(ccc1c24)-c1c(ccc2c1oc1c(N4c5ccccc5Oc5ccccc54)cccc12)C31c2ccccc2-c2ccccc21.
What is the InChIKey of 10-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene-15,9'-fluorene]-6-ylphenoxazine?
The InChIKey is CIESSVBLLSVUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27NO2/c1-3-13-35-30(10-1)31-11-2-4-14-36(31)49(35)37-26-23-29-21-20-28-22-24-34(45(37)44(28)29)46-38(49)27-25-33-32-12-9-17-41(47(32)52-48(33)46)50-39-15-5-7-18-42(39)51-43-19-8-6-16-40(43)50/h1-27H.
What are the key properties of 10-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene-15,9'-fluorene]-6-ylphenoxazine?
10-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene-15,9'-fluorene]-6-ylphenoxazine has a molecular weight of 661.76 g/mol, XLogP of 13.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-spiro[4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene-15,9'-fluorene]-6-ylphenoxazine is sourced from PubChem (CID 153278213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).