3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-24-oxa-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene

C48H29N5O — CID 134361501

IUPAC3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-24-oxa-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccccc4)nc(-n4c5cccnc5c5c6ccccc6c6c7ccccc7oc6c54)n3)c2)cc1
InChIInChI=1S/C48H29N5O/c1-4-15-30(16-5-1)33-27-34(31-17-6-2-7-18-31)29-35(28-33)47-50-46(32-19-8-3-9-20-32)51-48(52-47)53-39-24-14-26-49-43(39)42-37-22-11-10-21-36(37)41-38-23-12-13-25-40(38)54-45(41)44(42)53/h1-29H
InChIKeyKINZDVFZJAMMSF-UHFFFAOYSA-N
MW691.79 g/mol
LogP12.08
Rot. Bonds5

About 3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-24-oxa-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene

3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-24-oxa-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene (PubChem CID 134361501) has the molecular formula C48H29N5O and a molecular weight of 691.79 g/mol. Its IUPAC name is 3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-24-oxa-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene.

Molecular Properties

Compound Name3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-24-oxa-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
PubChem CID134361501
Molecular FormulaC48H29N5O
Molecular Weight691.79 g/mol
Exact Mass691.24
IUPAC Name3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-24-oxa-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccccc4)nc(-n4c5cccnc5c5c6ccccc6c6c7ccccc7oc6c54)n3)c2)cc1
InChIInChI=1S/C48H29N5O/c1-4-15-30(16-5-1)33-27-34(31-17-6-2-7-18-31)29-35(28-33)47-50-46(32-19-8-3-9-20-32)51-48(52-47)53-39-24-14-26-49-43(39)42-37-22-11-10-21-36(37)41-38-23-12-13-25-40(38)54-45(41)44(42)53/h1-29H
InChIKeyKINZDVFZJAMMSF-UHFFFAOYSA-N
XLogP12.08
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.79
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-24-oxa-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-24-oxa-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?
The IUPAC name of 3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-24-oxa-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene (CID 134361501) is 3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-24-oxa-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene.
What is the SMILES notation for 3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-24-oxa-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?
The canonical SMILES for 3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-24-oxa-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene is c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccccc4)nc(-n4c5cccnc5c5c6ccccc6c6c7ccccc7oc6c54)n3)c2)cc1.
What is the InChIKey of 3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-24-oxa-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?
The InChIKey is KINZDVFZJAMMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N5O/c1-4-15-30(16-5-1)33-27-34(31-17-6-2-7-18-31)29-35(28-33)47-50-46(32-19-8-3-9-20-32)51-48(52-47)53-39-24-14-26-49-43(39)42-37-22-11-10-21-36(37)41-38-23-12-13-25-40(38)54-45(41)44(42)53/h1-29H.
What are the key properties of 3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-24-oxa-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene?
3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-24-oxa-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene has a molecular weight of 691.79 g/mol, XLogP of 12.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-24-oxa-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 134361501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).