15-[4-(3-triphenylen-2-ylphenyl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

C49H30N2 — CID 139516506

IUPAC15-[4-(3-triphenylen-2-ylphenyl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
SMILESc1cc(-c2ccc(-c3nc4cccc5c4n3-c3ccccc3-c3ccccc3-5)cc2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C49H30N2/c1-2-15-38-36(13-1)37-14-3-6-18-41(37)45-30-35(27-28-42(38)45)34-12-9-11-33(29-34)31-23-25-32(26-24-31)49-50-46-21-10-20-44-40-17-5-4-16-39(40)43-19-7-8-22-47(43)51(49)48(44)46/h1-30H
InChIKeyZNBBFCPRIKQKCC-UHFFFAOYSA-N
MW646.79 g/mol
LogP13.13
Rot. Bonds3

About 15-[4-(3-triphenylen-2-ylphenyl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

15-[4-(3-triphenylen-2-ylphenyl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 139516506) has the molecular formula C49H30N2 and a molecular weight of 646.79 g/mol. Its IUPAC name is 15-[4-(3-triphenylen-2-ylphenyl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name15-[4-(3-triphenylen-2-ylphenyl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
PubChem CID139516506
Molecular FormulaC49H30N2
Molecular Weight646.79 g/mol
Exact Mass646.24
IUPAC Name15-[4-(3-triphenylen-2-ylphenyl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
SMILESc1cc(-c2ccc(-c3nc4cccc5c4n3-c3ccccc3-c3ccccc3-5)cc2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
InChIInChI=1S/C49H30N2/c1-2-15-38-36(13-1)37-14-3-6-18-41(37)45-30-35(27-28-42(38)45)34-12-9-11-33(29-34)31-23-25-32(26-24-31)49-50-46-21-10-20-44-40-17-5-4-16-39(40)43-19-7-8-22-47(43)51(49)48(44)46/h1-30H
InChIKeyZNBBFCPRIKQKCC-UHFFFAOYSA-N
XLogP13.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 15-[4-(3-triphenylen-2-ylphenyl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene with MolForge

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Related Compounds

15-(3-triphenylen-2-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 139516422
15-triphenylen-2-yl-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 139516424
15-[4-[3-[3-(6-phenyl-2-pyridinyl)phenyl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 139516452
15-[3-(3-triphenylen-2-ylphenyl)phenyl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 139516390
15-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 139516524
15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 139516414
15-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;15-[3-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 159631402
15-[3-[3-[3-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 139516496
15-(4-isoquinolin-1-ylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 139516478
19-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,18,20-triazahexacyclo[16.6.1.02,11.04,9.012,17.021,25]pentacosa-1(25),2,4,6,8,10,12,14,16,19,21,23-dodecaene;19-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,18,20-triazahexacyclo[16.6.1.02,11.04,9.012,17.021,25]pentacosa-1(25),2,4,6,8,10,12,14,16,19,21,23-dodecaene;19-[3-[3-(3-fluoranthen-3-ylphenyl)phenyl]phenyl]-18,20-diazahexacyclo[16.6.1.02,11.03,8.012,17.021,25]pentacosa-1(25),2(11),3,5,7,9,12,14,16,19,21,23-dodecaene
CID 157404052
16-(3-phenylphenyl)-1,8,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13,15-heptaen-9-one
CID 22184487
2-[4-(1,8-diphenylphenanthren-3-yl)phenyl]-1-phenylbenzimidazole
CID 175392622

Frequently Asked Questions

What is the IUPAC name of 15-[4-(3-triphenylen-2-ylphenyl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The IUPAC name of 15-[4-(3-triphenylen-2-ylphenyl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (CID 139516506) is 15-[4-(3-triphenylen-2-ylphenyl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.
What is the SMILES notation for 15-[4-(3-triphenylen-2-ylphenyl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The canonical SMILES for 15-[4-(3-triphenylen-2-ylphenyl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is c1cc(-c2ccc(-c3nc4cccc5c4n3-c3ccccc3-c3ccccc3-5)cc2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.
What is the InChIKey of 15-[4-(3-triphenylen-2-ylphenyl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
The InChIKey is ZNBBFCPRIKQKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2/c1-2-15-38-36(13-1)37-14-3-6-18-41(37)45-30-35(27-28-42(38)45)34-12-9-11-33(29-34)31-23-25-32(26-24-31)49-50-46-21-10-20-44-40-17-5-4-16-39(40)43-19-7-8-22-47(43)51(49)48(44)46/h1-30H.
What are the key properties of 15-[4-(3-triphenylen-2-ylphenyl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?
15-[4-(3-triphenylen-2-ylphenyl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 646.79 g/mol, XLogP of 13.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[4-(3-triphenylen-2-ylphenyl)phenyl]-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 139516506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).