14-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-2-yl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]

C54H36N4O — CID 167016350

IUPAC14-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-2-yl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]
SMILESC=C/C(=C\C=C(/C)c1nc2ccccc2c2cc3c(cc12)C1(c2ccccc2Oc2ccccc21)c1ccccc1-3)c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C54H36N4O/c1-3-35(51-56-52(36-18-6-4-7-19-36)58-53(57-51)37-20-8-5-9-21-37)31-30-34(2)50-42-33-46-41(32-40(42)39-23-11-15-27-47(39)55-50)38-22-10-12-24-43(38)54(46)44-25-13-16-28-48(44)59-49-29-17-14-26-45(49)54/h3-33H,1H2,2H3/b34-30+,35-31+
InChIKeyFQWLWSLEXTXABS-NTTOWZKBSA-N
MW756.91 g/mol
LogP13.05
Rot. Bonds6

About 14-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-2-yl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]

14-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-2-yl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] (PubChem CID 167016350) has the molecular formula C54H36N4O and a molecular weight of 756.91 g/mol. Its IUPAC name is 14-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-2-yl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene].

Molecular Properties

Compound Name14-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-2-yl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]
PubChem CID167016350
Molecular FormulaC54H36N4O
Molecular Weight756.91 g/mol
Exact Mass756.29
IUPAC Name14-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-2-yl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]
SMILESC=C/C(=C\C=C(/C)c1nc2ccccc2c2cc3c(cc12)C1(c2ccccc2Oc2ccccc21)c1ccccc1-3)c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C54H36N4O/c1-3-35(51-56-52(36-18-6-4-7-19-36)58-53(57-51)37-20-8-5-9-21-37)31-30-34(2)50-42-33-46-41(32-40(42)39-23-11-15-27-47(39)55-50)38-22-10-12-24-43(38)54(46)44-25-13-16-28-48(44)59-49-29-17-14-26-45(49)54/h3-33H,1H2,2H3/b34-30+,35-31+
InChIKeyFQWLWSLEXTXABS-NTTOWZKBSA-N
XLogP13.05
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.91
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 14-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-2-yl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

21-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]
CID 147719611
6-[4-[(3E,5E)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-1,3,5-trien-3-yl]phenyl]spiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]
CID 166933243
21-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]
CID 152788019
2-naphthalen-1-yl-4-phenyl-6-spiro[hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene-23,9'-xanthene]-3'-yl-1,3,5-triazine
CID 163697005
6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene];6-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]
CID 163631721
21-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]
CID 164737353
2-dibenzofuran-1-yl-4-phenyl-6-spiro[fluoreno[2,3-b][1]benzofuran-7,9'-xanthene]-1-yl-1,3,5-triazine
CID 156559736
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 153297866
21-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]
CID 146615620
4-phenyl-2-(4-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)quinazoline
CID 139306700
5-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]quinoline
CID 146547779
6-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]
CID 146613600

Frequently Asked Questions

What is the IUPAC name of 14-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-2-yl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]?
The IUPAC name of 14-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-2-yl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] (CID 167016350) is 14-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-2-yl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene].
What is the SMILES notation for 14-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-2-yl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]?
The canonical SMILES for 14-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-2-yl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] is C=C/C(=C\C=C(/C)c1nc2ccccc2c2cc3c(cc12)C1(c2ccccc2Oc2ccccc21)c1ccccc1-3)c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 14-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-2-yl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]?
The InChIKey is FQWLWSLEXTXABS-NTTOWZKBSA-N. The full InChI is InChI=1S/C54H36N4O/c1-3-35(51-56-52(36-18-6-4-7-19-36)58-53(57-51)37-20-8-5-9-21-37)31-30-34(2)50-42-33-46-41(32-40(42)39-23-11-15-27-47(39)55-50)38-22-10-12-24-43(38)54(46)44-25-13-16-28-48(44)59-49-29-17-14-26-45(49)54/h3-33H,1H2,2H3/b34-30+,35-31+.
What are the key properties of 14-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-2-yl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]?
14-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-2-yl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] has a molecular weight of 756.91 g/mol, XLogP of 13.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-2-yl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene] is sourced from PubChem (CID 167016350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).