21-(4-pyridin-3-yl-2-pyridinyl)-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

C35H21N5 — CID 90432594

IUPAC21-(4-pyridin-3-yl-2-pyridinyl)-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
SMILESc1cncc(-c2ccnc(-n3c4ccccc4c4c3ccc3c5ccccc5c5nc6ccccc6n5c34)c2)c1
InChIInChI=1S/C35H21N5/c1-2-10-26-24(9-1)25-15-16-31-33(34(25)40-30-14-6-4-12-28(30)38-35(26)40)27-11-3-5-13-29(27)39(31)32-20-22(17-19-37-32)23-8-7-18-36-21-23/h1-21H
InChIKeyDLDIUFIOUDYMSE-UHFFFAOYSA-N
MW511.59 g/mol
LogP8.35
Rot. Bonds2

About 21-(4-pyridin-3-yl-2-pyridinyl)-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

21-(4-pyridin-3-yl-2-pyridinyl)-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 (PubChem CID 90432594) has the molecular formula C35H21N5 and a molecular weight of 511.59 g/mol. Its IUPAC name is 21-(4-pyridin-3-yl-2-pyridinyl)-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.

Molecular Properties

Compound Name21-(4-pyridin-3-yl-2-pyridinyl)-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
PubChem CID90432594
Molecular FormulaC35H21N5
Molecular Weight511.59 g/mol
Exact Mass511.18
IUPAC Name21-(4-pyridin-3-yl-2-pyridinyl)-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
SMILESc1cncc(-c2ccnc(-n3c4ccccc4c4c3ccc3c5ccccc5c5nc6ccccc6n5c34)c2)c1
InChIInChI=1S/C35H21N5/c1-2-10-26-24(9-1)25-15-16-31-33(34(25)40-30-14-6-4-12-28(30)38-35(26)40)27-11-3-5-13-29(27)39(31)32-20-22(17-19-37-32)23-8-7-18-36-21-23/h1-21H
InChIKeyDLDIUFIOUDYMSE-UHFFFAOYSA-N
XLogP8.35
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 21-(4-pyridin-3-yl-2-pyridinyl)-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 with MolForge

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Related Compounds

21-(3,5-diphenylphenyl)-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 90432451
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
6-phenyl-20-(4-pyridin-3-yl-2-pyridinyl)-6,20-diazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2(10),3(7),4,8,11,14,16,18-nonaene
CID 90222773
10-(4-pyridin-3-yl-2-pyridinyl)furo[2,3-a]carbazole
CID 123311907
12-(4-phenyl-2-pyridinyl)-1,12,15-triazaheptacyclo[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 118331044
5-(4-pyridin-3-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
CID 129127949
27-(5-phenyl-3-pyridinyl)-2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene
CID 90432208
25-(3-pyridin-4-ylphenyl)-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 90432572
19-(3-phenylphenyl)-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 90432789
5-phenyl-20-(4-pyridin-3-yl-2-pyridinyl)-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene
CID 90223295
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
7-(5-pyridin-3-yl-2-pyridinyl)benzo[c]carbazole
CID 90250027

Frequently Asked Questions

What is the IUPAC name of 21-(4-pyridin-3-yl-2-pyridinyl)-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?
The IUPAC name of 21-(4-pyridin-3-yl-2-pyridinyl)-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 90432594) is 21-(4-pyridin-3-yl-2-pyridinyl)-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.
What is the SMILES notation for 21-(4-pyridin-3-yl-2-pyridinyl)-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?
The canonical SMILES for 21-(4-pyridin-3-yl-2-pyridinyl)-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 is c1cncc(-c2ccnc(-n3c4ccccc4c4c3ccc3c5ccccc5c5nc6ccccc6n5c34)c2)c1.
What is the InChIKey of 21-(4-pyridin-3-yl-2-pyridinyl)-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?
The InChIKey is DLDIUFIOUDYMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N5/c1-2-10-26-24(9-1)25-15-16-31-33(34(25)40-30-14-6-4-12-28(30)38-35(26)40)27-11-3-5-13-29(27)39(31)32-20-22(17-19-37-32)23-8-7-18-36-21-23/h1-21H.
What are the key properties of 21-(4-pyridin-3-yl-2-pyridinyl)-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?
21-(4-pyridin-3-yl-2-pyridinyl)-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 has a molecular weight of 511.59 g/mol, XLogP of 8.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(4-pyridin-3-yl-2-pyridinyl)-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 is sourced from PubChem (CID 90432594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).