26-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-azahexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene

C47H29N3 — CID 121474885

IUPAC26-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-azahexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4nc5ccccc5c5c6ccccc6c6ccc7ccccc7c6c45)c3)n2)cc1
InChIInChI=1S/C47H29N3/c1-3-15-31(16-4-1)41-29-42(32-17-5-2-6-18-32)50-47(49-41)34-20-13-19-33(28-34)46-45-43-35-21-8-7-14-30(35)26-27-38(43)36-22-9-10-23-37(36)44(45)39-24-11-12-25-40(39)48-46/h1-29H
InChIKeyKOLDSKMOYRUYBA-UHFFFAOYSA-N
MW635.77 g/mol
LogP12.31
Rot. Bonds4

About 26-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-azahexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene

26-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-azahexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene (PubChem CID 121474885) has the molecular formula C47H29N3 and a molecular weight of 635.77 g/mol. Its IUPAC name is 26-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-azahexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene.

Molecular Properties

Compound Name26-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-azahexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
PubChem CID121474885
Molecular FormulaC47H29N3
Molecular Weight635.77 g/mol
Exact Mass635.24
IUPAC Name26-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-azahexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4nc5ccccc5c5c6ccccc6c6ccc7ccccc7c6c45)c3)n2)cc1
InChIInChI=1S/C47H29N3/c1-3-15-31(16-4-1)41-29-42(32-17-5-2-6-18-32)50-47(49-41)34-20-13-19-33(28-34)46-45-43-35-21-8-7-14-30(35)26-27-38(43)36-22-9-10-23-37(36)44(45)39-24-11-12-25-40(39)48-46/h1-29H
InChIKeyKOLDSKMOYRUYBA-UHFFFAOYSA-N
XLogP12.31
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.77
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 26-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-azahexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene with MolForge

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Related Compounds

6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
CID 122665637
6-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
CID 122666028
22-[3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;22-[3-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 158897043
6-[4-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665665
6-[4-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665894
22-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121474980
22-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121474995
6-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665667
22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-17,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 121474868
6-[4-[3-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 122666012
6-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
CID 122665638
22-[3-[4-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121475247

Frequently Asked Questions

What is the IUPAC name of 26-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-azahexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
The IUPAC name of 26-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-azahexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene (CID 121474885) is 26-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-azahexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene.
What is the SMILES notation for 26-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-azahexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
The canonical SMILES for 26-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-azahexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4nc5ccccc5c5c6ccccc6c6ccc7ccccc7c6c45)c3)n2)cc1.
What is the InChIKey of 26-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-azahexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
The InChIKey is KOLDSKMOYRUYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3/c1-3-15-31(16-4-1)41-29-42(32-17-5-2-6-18-32)50-47(49-41)34-20-13-19-33(28-34)46-45-43-35-21-8-7-14-30(35)26-27-38(43)36-22-9-10-23-37(36)44(45)39-24-11-12-25-40(39)48-46/h1-29H.
What are the key properties of 26-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-azahexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
26-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-azahexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene has a molecular weight of 635.77 g/mol, XLogP of 12.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 26-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-azahexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene is sourced from PubChem (CID 121474885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).