20-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene

C54H34N4 — CID 90432646

IUPAC20-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-n4c5ccccc5c5cc6c(cc54)c4ccccc4c4nc5ccccc5n64)c3)c2)cc1
InChIInChI=1S/C54H34N4/c1-3-15-35(16-4-1)37-19-13-21-39(29-37)41-31-48(40-22-14-20-38(30-40)36-17-5-2-6-18-36)55-53(32-41)57-49-27-11-9-24-43(49)46-34-52-45(33-51(46)57)42-23-7-8-25-44(42)54-56-47-26-10-12-28-50(47)58(52)54/h1-34H
InChIKeyAZKNZJXFBAEIHT-UHFFFAOYSA-N
MW738.89 g/mol
LogP13.95
Rot. Bonds5

About 20-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene

20-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene (PubChem CID 90432646) has the molecular formula C54H34N4 and a molecular weight of 738.89 g/mol. Its IUPAC name is 20-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene.

Molecular Properties

Compound Name20-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
PubChem CID90432646
Molecular FormulaC54H34N4
Molecular Weight738.89 g/mol
Exact Mass738.28
IUPAC Name20-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-n4c5ccccc5c5cc6c(cc54)c4ccccc4c4nc5ccccc5n64)c3)c2)cc1
InChIInChI=1S/C54H34N4/c1-3-15-35(16-4-1)37-19-13-21-39(29-37)41-31-48(40-22-14-20-38(30-40)36-17-5-2-6-18-36)55-53(32-41)57-49-27-11-9-24-43(49)46-34-52-45(33-51(46)57)42-23-7-8-25-44(42)54-56-47-26-10-12-28-50(47)58(52)54/h1-34H
InChIKeyAZKNZJXFBAEIHT-UHFFFAOYSA-N
XLogP13.95
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.89
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 20-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene with MolForge

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Related Compounds

26-[6-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene
CID 90432305
20-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
CID 90432551
5-[4-(3-phenylphenyl)phenyl]-11-[6-phenyl-4-(4-phenylphenyl)-2-pyridinyl]indolo[3,2-b]carbazole
CID 121385503
11-(4,6-diphenyl-2-pyridinyl)-1,11-diazaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-2,4(12),5,7,9,13,15,17,19,21,23,25,27-tridecaene
CID 118330805
26-(2,6-diphenylpyrimidin-4-yl)-3,10,26-triazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.020,25]octacosa-1(28),2,4,6,8,11,13,15,17,19(27),20,22,24-tridecaene
CID 90432978
12-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene
CID 118330758
19-[4,6-bis(4-phenylphenyl)-2-pyridinyl]-3,10,19-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaene
CID 90432352
19-[4,6-bis(3-fluorophenyl)-2-pyridinyl]-2,9,19-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11,13,15,18(26),20,22,24,27-tridecaene
CID 90432512
9-[6-[6-[6-[6-carbazol-9-yl-4-(3-phenylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-4-(3-phenylphenyl)-2-pyridinyl]carbazole
CID 165167516
26-[4-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-2,9,26-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),20,22,24-tridecaene
CID 90432303
20-(3-pyridin-2-ylphenyl)-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
CID 90432578
20-(3-naphthalen-2-ylphenyl)-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene
CID 90432832

Frequently Asked Questions

What is the IUPAC name of 20-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene?
The IUPAC name of 20-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene (CID 90432646) is 20-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene.
What is the SMILES notation for 20-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene?
The canonical SMILES for 20-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene is c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-n4c5ccccc5c5cc6c(cc54)c4ccccc4c4nc5ccccc5n64)c3)c2)cc1.
What is the InChIKey of 20-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene?
The InChIKey is AZKNZJXFBAEIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4/c1-3-15-35(16-4-1)37-19-13-21-39(29-37)41-31-48(40-22-14-20-38(30-40)36-17-5-2-6-18-36)55-53(32-41)57-49-27-11-9-24-43(49)46-34-52-45(33-51(46)57)42-23-7-8-25-44(42)54-56-47-26-10-12-28-50(47)58(52)54/h1-34H.
What are the key properties of 20-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene?
20-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene has a molecular weight of 738.89 g/mol, XLogP of 13.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-2,9,20-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(28),3,5,7,9,11,13,15,17,19(27),21,23,25-tridecaene is sourced from PubChem (CID 90432646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).