2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-4-phenanthren-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazine

C54H35N3O2 — CID 138574405

IUPAC2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-4-phenanthren-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3ccc4c(ccc5ccccc54)c3)N=C(c3cccc4c3Oc3cc5c(cc3O4)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)N2)cc1
InChIInChI=1S/C54H35N3O2/c1-4-16-35(17-5-1)51-55-52(37-29-30-41-36(31-37)28-27-34-15-10-11-22-40(34)41)57-53(56-51)43-24-14-26-47-50(43)59-48-32-44-42-23-12-13-25-45(42)54(38-18-6-2-7-19-38,39-20-8-3-9-21-39)46(44)33-49(48)58-47/h1-33,52H,(H,55,56,57)
InChIKeyMQONKNQRXDTQOH-UHFFFAOYSA-N
MW757.89 g/mol
LogP12.75
Rot. Bonds5

About 2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-4-phenanthren-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazine

2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-4-phenanthren-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazine (PubChem CID 138574405) has the molecular formula C54H35N3O2 and a molecular weight of 757.89 g/mol. Its IUPAC name is 2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-4-phenanthren-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-4-phenanthren-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
PubChem CID138574405
Molecular FormulaC54H35N3O2
Molecular Weight757.89 g/mol
Exact Mass757.27
IUPAC Name2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-4-phenanthren-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
SMILESc1ccc(C2=NC(c3ccc4c(ccc5ccccc54)c3)N=C(c3cccc4c3Oc3cc5c(cc3O4)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)N2)cc1
InChIInChI=1S/C54H35N3O2/c1-4-16-35(17-5-1)51-55-52(37-29-30-41-36(31-37)28-27-34-15-10-11-22-40(34)41)57-53(56-51)43-24-14-26-47-50(43)59-48-32-44-42-23-12-13-25-45(42)54(38-18-6-2-7-19-38,39-20-8-3-9-21-39)46(44)33-49(48)58-47/h1-33,52H,(H,55,56,57)
InChIKeyMQONKNQRXDTQOH-UHFFFAOYSA-N
XLogP12.75
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.89
LogP ≤ 512.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-4-phenanthren-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazine with MolForge

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Related Compounds

2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 163599586
2,4-dinaphthalen-2-yl-6-[3-(9-phenylfluoren-9-yl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 146334619
2-[3-(9,9-diphenylfluoren-3-yl)phenyl]-6-phenyl-4-triphenylen-2-yl-1,4-dihydro-1,3,5-triazine
CID 174294989
4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,4-dihydro-1,3,5-triazine
CID 154931849
2-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 138573675
2-naphthalen-2-yl-6-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-1,4-dihydro-1,3,5-triazine
CID 146321910
2-[2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenylquinoline
CID 138573853
4-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 139400710
2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)quinoline
CID 138573721
2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-16-yl)-4-(4-phenylphenyl)quinazoline
CID 138573837
2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 138573858
9-[4-[4-[3-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 138573410

Frequently Asked Questions

What is the IUPAC name of 2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-4-phenanthren-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-4-phenanthren-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazine (CID 138574405) is 2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-4-phenanthren-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-4-phenanthren-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-4-phenanthren-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazine is c1ccc(C2=NC(c3ccc4c(ccc5ccccc54)c3)N=C(c3cccc4c3Oc3cc5c(cc3O4)C(c3ccccc3)(c3ccccc3)c3ccccc3-5)N2)cc1.
What is the InChIKey of 2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-4-phenanthren-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazine?
The InChIKey is MQONKNQRXDTQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3O2/c1-4-16-35(17-5-1)51-55-52(37-29-30-41-36(31-37)28-27-34-15-10-11-22-40(34)41)57-53(56-51)43-24-14-26-47-50(43)59-48-32-44-42-23-12-13-25-45(42)54(38-18-6-2-7-19-38,39-20-8-3-9-21-39)46(44)33-49(48)58-47/h1-33,52H,(H,55,56,57).
What are the key properties of 2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-4-phenanthren-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazine?
2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-4-phenanthren-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazine has a molecular weight of 757.89 g/mol, XLogP of 12.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-4-phenanthren-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 138574405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).