26-[4-[3-(4-phenylphenyl)phenyl]-2-pyridinyl]-2,26-diazaheptacyclo[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

C49H31N3 — CID 90432708

IUPAC26-[4-[3-(4-phenylphenyl)phenyl]-2-pyridinyl]-2,26-diazaheptacyclo[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
SMILESc1ccc(-c2ccc(-c3cccc(-c4ccnc(-n5c6ccccc6c6cc7c8ccccc8c8cc9ccccc9n8c7cc65)c4)c3)cc2)cc1
InChIInChI=1S/C49H31N3/c1-2-11-32(12-3-1)33-21-23-34(24-22-33)35-14-10-15-36(27-35)37-25-26-50-49(29-37)52-45-20-9-7-18-41(45)43-30-42-39-16-5-6-17-40(39)46-28-38-13-4-8-19-44(38)51(46)47(42)31-48(43)52/h1-31H
InChIKeyHWTSLCBDPOSNCO-UHFFFAOYSA-N
MW661.81 g/mol
LogP12.89
Rot. Bonds4

About 26-[4-[3-(4-phenylphenyl)phenyl]-2-pyridinyl]-2,26-diazaheptacyclo[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

26-[4-[3-(4-phenylphenyl)phenyl]-2-pyridinyl]-2,26-diazaheptacyclo[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 (PubChem CID 90432708) has the molecular formula C49H31N3 and a molecular weight of 661.81 g/mol. Its IUPAC name is 26-[4-[3-(4-phenylphenyl)phenyl]-2-pyridinyl]-2,26-diazaheptacyclo[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.

Molecular Properties

Compound Name26-[4-[3-(4-phenylphenyl)phenyl]-2-pyridinyl]-2,26-diazaheptacyclo[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
PubChem CID90432708
Molecular FormulaC49H31N3
Molecular Weight661.81 g/mol
Exact Mass661.25
IUPAC Name26-[4-[3-(4-phenylphenyl)phenyl]-2-pyridinyl]-2,26-diazaheptacyclo[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
SMILESc1ccc(-c2ccc(-c3cccc(-c4ccnc(-n5c6ccccc6c6cc7c8ccccc8c8cc9ccccc9n8c7cc65)c4)c3)cc2)cc1
InChIInChI=1S/C49H31N3/c1-2-11-32(12-3-1)33-21-23-34(24-22-33)35-14-10-15-36(27-35)37-25-26-50-49(29-37)52-45-20-9-7-18-41(45)43-30-42-39-16-5-6-17-40(39)46-28-38-13-4-8-19-44(38)51(46)47(42)31-48(43)52/h1-31H
InChIKeyHWTSLCBDPOSNCO-UHFFFAOYSA-N
XLogP12.89
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.81
LogP ≤ 512.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 26-[4-[3-(4-phenylphenyl)phenyl]-2-pyridinyl]-2,26-diazaheptacyclo[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 with MolForge

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Related Compounds

26-(6-phenyl-2-pyridinyl)-2,26-diazaheptacyclo[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 90432826
26-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2,26-diazaheptacyclo[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 90432864
20-(6-phenyl-2-pyridinyl)-2,20-diazaheptacyclo[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 90432111
26-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidin-4-yl]-2,26-diazaheptacyclo[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 90432720
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
5-[4-(9,9-dimethylfluoren-3-yl)-2-pyridinyl]-1,5-diazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2,4(12),6,8,10,13,15,17,19,21,23,25,27-tridecaene
CID 118330738
26-(3-pyridin-3-ylphenyl)-2,26-diazaheptacyclo[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 90432851
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
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
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
26-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-2,26-diazaheptacyclo[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 90432173
11-(6-phenyl-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 118330790

Frequently Asked Questions

What is the IUPAC name of 26-[4-[3-(4-phenylphenyl)phenyl]-2-pyridinyl]-2,26-diazaheptacyclo[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?
The IUPAC name of 26-[4-[3-(4-phenylphenyl)phenyl]-2-pyridinyl]-2,26-diazaheptacyclo[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 90432708) is 26-[4-[3-(4-phenylphenyl)phenyl]-2-pyridinyl]-2,26-diazaheptacyclo[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.
What is the SMILES notation for 26-[4-[3-(4-phenylphenyl)phenyl]-2-pyridinyl]-2,26-diazaheptacyclo[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?
The canonical SMILES for 26-[4-[3-(4-phenylphenyl)phenyl]-2-pyridinyl]-2,26-diazaheptacyclo[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 is c1ccc(-c2ccc(-c3cccc(-c4ccnc(-n5c6ccccc6c6cc7c8ccccc8c8cc9ccccc9n8c7cc65)c4)c3)cc2)cc1.
What is the InChIKey of 26-[4-[3-(4-phenylphenyl)phenyl]-2-pyridinyl]-2,26-diazaheptacyclo[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?
The InChIKey is HWTSLCBDPOSNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3/c1-2-11-32(12-3-1)33-21-23-34(24-22-33)35-14-10-15-36(27-35)37-25-26-50-49(29-37)52-45-20-9-7-18-41(45)43-30-42-39-16-5-6-17-40(39)46-28-38-13-4-8-19-44(38)51(46)47(42)31-48(43)52/h1-31H.
What are the key properties of 26-[4-[3-(4-phenylphenyl)phenyl]-2-pyridinyl]-2,26-diazaheptacyclo[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?
26-[4-[3-(4-phenylphenyl)phenyl]-2-pyridinyl]-2,26-diazaheptacyclo[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 has a molecular weight of 661.81 g/mol, XLogP of 12.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 26-[4-[3-(4-phenylphenyl)phenyl]-2-pyridinyl]-2,26-diazaheptacyclo[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 is sourced from PubChem (CID 90432708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).