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

C46H29N3 — CID 140843684

IUPAC2,4-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
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)C3(c5ccccc5C=C4)c4ccccc4-c4c3ccc3ccccc43)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
InChIInChI=1S/C46H29N3/c1-3-15-33(16-4-1)43-47-44(34-17-5-2-6-18-34)49-45(48-43)35-26-25-32-24-23-31-14-8-11-21-38(31)46(41(32)29-35)39-22-12-10-20-37(39)42-36-19-9-7-13-30(36)27-28-40(42)46/h1-29H/i1D,2D,3D,4D,5D,6D,15D,16D,17D,18D
InChIKeyGXTPHMPLILFBTC-IAYLIHTGSA-N
MW633.82 g/mol
LogP10.87
Rot. Bonds3

About 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

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 (PubChem CID 140843684) has the molecular formula C46H29N3 and a molecular weight of 633.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,4-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
PubChem CID140843684
Molecular FormulaC46H29N3
Molecular Weight633.82 g/mol
Exact Mass633.30
IUPAC Name2,4-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
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)C3(c5ccccc5C=C4)c4ccccc4-c4c3ccc3ccccc43)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
InChIInChI=1S/C46H29N3/c1-3-15-33(16-4-1)43-47-44(34-17-5-2-6-18-34)49-45(48-43)35-26-25-32-24-23-31-14-8-11-21-38(31)46(41(32)29-35)39-22-12-10-20-37(39)42-36-19-9-7-13-30(36)27-28-40(42)46/h1-29H/i1D,2D,3D,4D,5D,6D,15D,16D,17D,18D
InChIKeyGXTPHMPLILFBTC-IAYLIHTGSA-N
XLogP10.87
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.82
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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-(2,3,4,5,6-pentadeuteriophenyl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 58273822
2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
CID 169060123
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-diphenyl-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-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine
CID 134258308
2,4-diphenyl-6-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-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,5-triazine
CID 134251837
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
2-phenyl-4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 134487429
2,4-diphenyl-6-[4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]-1,3,5-triazine;2-phenyl-4-[4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazine;2-phenyl-4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-phenyl-4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 158764717
2,4-dinaphthalen-2-yl-6-spiro[benzo[c]fluorene-7,9'-fluorene]-5-yl-1,3,5-triazine
CID 58233397
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)C3(c5ccccc5C=C4)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-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,5-triazine?
The InChIKey is GXTPHMPLILFBTC-IAYLIHTGSA-N. The full InChI is InChI=1S/C46H29N3/c1-3-15-33(16-4-1)43-47-44(34-17-5-2-6-18-34)49-45(48-43)35-26-25-32-24-23-31-14-8-11-21-38(31)46(41(32)29-35)39-22-12-10-20-37(39)42-36-19-9-7-13-30(36)27-28-40(42)46/h1-29H/i1D,2D,3D,4D,5D,6D,15D,16D,17D,18D.
What are the key properties of 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?
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 has a molecular weight of 633.82 g/mol, XLogP of 10.87, 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-7,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-1,3,5-triazine is sourced from PubChem (CID 140843684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).