21-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene

C55H35N3 — CID 90432668

IUPAC21-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-n4c5ccccc5c5c6c(ccc54)c4ccccc4n4c5ccccc5cc64)c3)c2)cc1
InChIInChI=1S/C55H35N3/c1-3-15-36(16-4-1)38-20-13-22-40(31-38)43-33-47(41-23-14-21-39(32-41)37-17-5-2-6-18-37)56-53(35-43)58-50-28-12-9-25-46(50)55-51(58)30-29-45-44-24-8-11-27-49(44)57-48-26-10-7-19-42(48)34-52(57)54(45)55/h1-35H
InChIKeyYRHOFXQBLLTXTA-UHFFFAOYSA-N
MW737.91 g/mol
LogP14.56
Rot. Bonds5

About 21-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene

21-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene (PubChem CID 90432668) has the molecular formula C55H35N3 and a molecular weight of 737.91 g/mol. Its IUPAC name is 21-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene.

Molecular Properties

Compound Name21-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene
PubChem CID90432668
Molecular FormulaC55H35N3
Molecular Weight737.91 g/mol
Exact Mass737.28
IUPAC Name21-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-n4c5ccccc5c5c6c(ccc54)c4ccccc4n4c5ccccc5cc64)c3)c2)cc1
InChIInChI=1S/C55H35N3/c1-3-15-36(16-4-1)38-20-13-22-40(31-38)43-33-47(41-23-14-21-39(32-41)37-17-5-2-6-18-37)56-53(35-43)58-50-28-12-9-25-46(50)55-51(58)30-29-45-44-24-8-11-27-49(44)57-48-26-10-7-19-42(48)34-52(57)54(45)55/h1-35H
InChIKeyYRHOFXQBLLTXTA-UHFFFAOYSA-N
XLogP14.56
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.91
LogP ≤ 514.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 21-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene with MolForge

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Related Compounds

25-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-2,25-diazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.019,24]octacosa-1(17),3,5,7,9,11,13,15,18(26),19,21,23,27-tridecaene
CID 90432268
19-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-2,19-diazaheptacyclo[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 90432641
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
27-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-10,27-diazaheptacyclo[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 90432916
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
21-[4,6-bis(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene
CID 90432744
9,14-bis[6-(3,5-diphenylphenyl)-2-pyridinyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 58570081
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
12-(4-carbazol-9-ylphenyl)-5-(4,6-diphenyl-2-pyridinyl)indolo[3,2-c]carbazole
CID 144650064
CID 144976472
CID 144976472
22-(4,6-diphenyl-2-pyridinyl)-22-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;prop-1-ene
CID 145105417
27-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-10,27-diazaheptacyclo[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 90432908

Frequently Asked Questions

What is the IUPAC name of 21-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene?
The IUPAC name of 21-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene (CID 90432668) is 21-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene.
What is the SMILES notation for 21-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene?
The canonical SMILES for 21-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene is c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-n4c5ccccc5c5c6c(ccc54)c4ccccc4n4c5ccccc5cc64)c3)c2)cc1.
What is the InChIKey of 21-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene?
The InChIKey is YRHOFXQBLLTXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N3/c1-3-15-36(16-4-1)38-20-13-22-40(31-38)43-33-47(41-23-14-21-39(32-41)37-17-5-2-6-18-37)56-53(35-43)58-50-28-12-9-25-46(50)55-51(58)30-29-45-44-24-8-11-27-49(44)57-48-26-10-7-19-42(48)34-52(57)54(45)55/h1-35H.
What are the key properties of 21-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene?
21-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene has a molecular weight of 737.91 g/mol, XLogP of 14.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[4,6-bis(3-phenylphenyl)-2-pyridinyl]-10,21-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.022,27]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),22,24,26-tridecaene is sourced from PubChem (CID 90432668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).