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

C54H34N4 — CID 90432352

IUPAC19-[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
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-n4c5ccccc5c5ccc6c(c7ccccc7n7c8ccccc8nc67)c54)c3)cc2)cc1
InChIInChI=1S/C54H34N4/c1-3-13-35(14-4-1)37-23-25-39(26-24-37)41-33-47(40-29-27-38(28-30-40)36-15-5-2-6-16-36)55-51(34-41)58-48-20-10-7-17-42(48)43-31-32-45-52(53(43)58)44-18-8-11-21-49(44)57-50-22-12-9-19-46(50)56-54(45)57/h1-34H
InChIKeyHKWMRNWUDKKMGB-UHFFFAOYSA-N
MW738.89 g/mol
LogP13.95
Rot. Bonds5

About 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

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 (PubChem CID 90432352) has the molecular formula C54H34N4 and a molecular weight of 738.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name19-[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
PubChem CID90432352
Molecular FormulaC54H34N4
Molecular Weight738.89 g/mol
Exact Mass738.28
IUPAC Name19-[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
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-n4c5ccccc5c5ccc6c(c7ccccc7n7c8ccccc8nc67)c54)c3)cc2)cc1
InChIInChI=1S/C54H34N4/c1-3-13-35(14-4-1)37-23-25-39(26-24-37)41-33-47(40-29-27-38(28-30-40)36-15-5-2-6-16-36)55-51(34-41)58-48-20-10-7-17-42(48)43-31-32-45-52(53(43)58)44-18-8-11-21-49(44)57-50-22-12-9-19-46(50)56-54(45)57/h1-34H
InChIKeyHKWMRNWUDKKMGB-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 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 with MolForge

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Related Compounds

25-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
CID 90432579
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
27-(6-phenyl-2-pyridinyl)-3,10,27-triazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene
CID 90432087
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
24-(4,6-diphenyl-2-pyridinyl)-24-azahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,12,15,17(25),18,20,22-dodecaene
CID 121432196
19-(4,6-diphenyl-2-pyridinyl)-9-phenyl-9,19-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,26.020,25.027,32]dotriaconta-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27,29,31-pentadecaene
CID 140913938
12-(4-carbazol-9-ylphenyl)-5-(4,6-diphenyl-2-pyridinyl)indolo[3,2-c]carbazole
CID 144650064
25-(4,6-diphenylpyrimidin-2-yl)-3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
CID 90432339
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
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
9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene
CID 140939547
21-(4,6-diphenylpyrimidin-2-yl)-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaene
CID 90432474

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-n4c5ccccc5c5ccc6c(c7ccccc7n7c8ccccc8nc67)c54)c3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is HKWMRNWUDKKMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4/c1-3-13-35(14-4-1)37-23-25-39(26-24-37)41-33-47(40-29-27-38(28-30-40)36-15-5-2-6-16-36)55-51(34-41)58-48-20-10-7-17-42(48)43-31-32-45-52(53(43)58)44-18-8-11-21-49(44)57-50-22-12-9-19-46(50)56-54(45)57/h1-34H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 90432352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).