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

C36H22N4 — CID 90432087

IUPAC27-(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
SMILESc1ccc(-c2cccc(-n3c4ccccc4c4ccc5c6ccccc6n6c7ccccc7nc6c5c43)n2)cc1
InChIInChI=1S/C36H22N4/c1-2-11-23(12-3-1)28-16-10-20-33(37-28)40-31-18-8-5-14-25(31)27-22-21-26-24-13-4-7-17-30(24)39-32-19-9-6-15-29(32)38-36(39)34(26)35(27)40/h1-22H
InChIKeyAQXHNBCKAQBDDJ-UHFFFAOYSA-N
MW510.60 g/mol
LogP8.95
Rot. Bonds2

About 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

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 (PubChem CID 90432087) has the molecular formula C36H22N4 and a molecular weight of 510.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name27-(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
PubChem CID90432087
Molecular FormulaC36H22N4
Molecular Weight510.60 g/mol
Exact Mass510.18
IUPAC Name27-(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
SMILESc1ccc(-c2cccc(-n3c4ccccc4c4ccc5c6ccccc6n6c7ccccc7nc6c5c43)n2)cc1
InChIInChI=1S/C36H22N4/c1-2-11-23(12-3-1)28-16-10-20-33(37-28)40-31-18-8-5-14-25(31)27-22-21-26-24-13-4-7-17-30(24)39-32-19-9-6-15-29(32)38-36(39)34(26)35(27)40/h1-22H
InChIKeyAQXHNBCKAQBDDJ-UHFFFAOYSA-N
XLogP8.95
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
11-phenyl-12-[6-(4-phenylphenyl)-2-pyridinyl]indolo[2,3-a]carbazole
CID 134240187
12-(6-phenyl-2-pyridinyl)-11-(4-triphenylen-1-ylphenyl)indolo[2,3-a]carbazole
CID 118150729
5,12-bis(4-phenylphenyl)indolo[3,2-c]carbazole;12-phenyl-5-(4-phenylphenyl)indolo[3,2-c]carbazole;5-(4-phenylphenyl)-12-(6-phenyl-2-pyridinyl)indolo[3,2-c]carbazole
CID 158271663
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-[4-phenyl-6-[11-(6-phenyl-2-pyridinyl)indolo[2,3-a]carbazol-12-yl]-1,3,5-triazin-2-yl]-12-(6-phenyl-2-pyridinyl)indolo[3,2-c]carbazole
CID 88917460
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
10-(6-phenyl-2-pyridinyl)furo[2,3-a]carbazole
CID 123314863
11-[3-(3-phenylphenyl)phenyl]-12-(6-phenyl-2-pyridinyl)indolo[2,3-a]carbazole
CID 170268381
10-(6-phenyl-2-pyridinyl)thieno[3,2-a]carbazole
CID 123752753
12-(6-carbazol-9-yl-2-pyridinyl)-11-[6-(6-carbazol-9-yl-2-pyridinyl)-2-pyridinyl]indolo[2,3-a]carbazole
CID 58038308
2,5-bis[9-(6-phenyl-2-pyridinyl)carbazol-1-yl]-1,3,4-oxadiazole
CID 122593708

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cccc(-n3c4ccccc4c4ccc5c6ccccc6n6c7ccccc7nc6c5c43)n2)cc1.
What is the InChIKey of 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?
The InChIKey is AQXHNBCKAQBDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4/c1-2-11-23(12-3-1)28-16-10-20-33(37-28)40-31-18-8-5-14-25(31)27-22-21-26-24-13-4-7-17-30(24)39-32-19-9-6-15-29(32)38-36(39)34(26)35(27)40/h1-22H.
What are the key properties of 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?
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 has a molecular weight of 510.60 g/mol, XLogP of 8.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90432087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).