2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine

C50H31N3 — CID 153279817

IUPAC2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc5-4)c4ccccc4-c4c3ccc3ccccc43)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
InChIInChI=1S/C50H31N3/c1-3-16-33(17-4-1)47-51-48(34-18-5-2-6-19-34)53-49(52-47)35-27-29-40-38-22-10-9-21-37(38)39-23-11-13-25-42(39)50(45(40)31-35)43-26-14-12-24-41(43)46-36-20-8-7-15-32(36)28-30-44(46)50/h1-31H/i1D,2D,3D,4D,5D,6D,16D,17D,18D,19D
InChIKeyQFPGTQVFEVNIOC-PSNUTNEVSA-N
MW683.88 g/mol
LogP12.04
Rot. Bonds3

About 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine

2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine (PubChem CID 153279817) has the molecular formula C50H31N3 and a molecular weight of 683.88 g/mol. Its IUPAC name is 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine
PubChem CID153279817
Molecular FormulaC50H31N3
Molecular Weight683.88 g/mol
Exact Mass683.31
IUPAC Name2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc5-4)c4ccccc4-c4c3ccc3ccccc43)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
InChIInChI=1S/C50H31N3/c1-3-16-33(17-4-1)47-51-48(34-18-5-2-6-19-34)53-49(52-47)35-27-29-40-38-22-10-9-21-37(38)39-23-11-13-25-42(39)50(45(40)31-35)43-26-14-12-24-41(43)46-36-20-8-7-15-32(36)28-30-44(46)50/h1-31H/i1D,2D,3D,4D,5D,6D,16D,17D,18D,19D
InChIKeyQFPGTQVFEVNIOC-PSNUTNEVSA-N
XLogP12.04
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.88
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine with MolForge

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Related Compounds

2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-spiro[benzo[c]fluorene-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,5-triazine
CID 140843684
2-(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 58273822
2,4-bis(3-phenylphenyl)-6-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine
CID 134574249
2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
CID 169060123
trimethyl-[4-[4-[4-(4-spiro[benzo[g]fluorene-7,9'-fluorene]-9-ylphenyl)phenyl]-6-(4-trimethylsilylphenyl)-1,3,5-triazin-2-yl]phenyl]silane
CID 177087826
4-phenyl-6-pyridin-3-yl-2-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 134574240
2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[fluoreno[4,3-b][1]benzofuran-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine
CID 158752540
2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine
CID 158931606
2,4-dinaphthalen-1-yl-6-spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-2-yl-1,3,5-triazine
CID 134528161
4,6-diphenyl-2-spiro[benzo[c]fluorene-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine
CID 134258331
2-(9,9'-spirobi[fluorene]-2-yl)-4,6-bis(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
CID 58273816
2-phenyl-4-(4-phenylphenyl)-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine
CID 134574301

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine?
The IUPAC name of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine (CID 153279817) is 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine?
The canonical SMILES for 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc5-4)c4ccccc4-c4c3ccc3ccccc43)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H].
What is the InChIKey of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine?
The InChIKey is QFPGTQVFEVNIOC-PSNUTNEVSA-N. The full InChI is InChI=1S/C50H31N3/c1-3-16-33(17-4-1)47-51-48(34-18-5-2-6-19-34)53-49(52-47)35-27-29-40-38-22-10-9-21-37(38)39-23-11-13-25-42(39)50(45(40)31-35)43-26-14-12-24-41(43)46-36-20-8-7-15-32(36)28-30-44(46)50/h1-31H/i1D,2D,3D,4D,5D,6D,16D,17D,18D,19D.
What are the key properties of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine?
2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine has a molecular weight of 683.88 g/mol, XLogP of 12.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-spiro[benzo[c]fluorene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine is sourced from PubChem (CID 153279817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).