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

C43H27N3 — CID 90432451

IUPAC21-(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
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4c3ccc3c5ccccc5c5nc6ccccc6n5c34)c2)cc1
InChIInChI=1S/C43H27N3/c1-3-13-28(14-4-1)30-25-31(29-15-5-2-6-16-29)27-32(26-30)45-38-21-11-9-19-36(38)41-40(45)24-23-34-33-17-7-8-18-35(33)43-44-37-20-10-12-22-39(37)46(43)42(34)41/h1-27H
InChIKeyZRJJIVTWNAGEAL-UHFFFAOYSA-N
MW585.71 g/mol
LogP11.23
Rot. Bonds3

About 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

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 (PubChem CID 90432451) has the molecular formula C43H27N3 and a molecular weight of 585.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name21-(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
PubChem CID90432451
Molecular FormulaC43H27N3
Molecular Weight585.71 g/mol
Exact Mass585.22
IUPAC Name21-(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
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4c3ccc3c5ccccc5c5nc6ccccc6n5c34)c2)cc1
InChIInChI=1S/C43H27N3/c1-3-13-28(14-4-1)30-25-31(29-15-5-2-6-16-29)27-32(26-30)45-38-21-11-9-19-36(38)41-40(45)24-23-34-33-17-7-8-18-35(33)43-44-37-20-10-12-22-39(37)46(43)42(34)41/h1-27H
InChIKeyZRJJIVTWNAGEAL-UHFFFAOYSA-N
XLogP11.23
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
21-(3,5-diphenylphenyl)-2,21-diazaheptacyclo[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 90432700
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
15-(3,5-diphenylphenyl)-6,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 146180861
21-(3,5-diphenylphenyl)-1,3,10,21-tetrazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.022,27]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20(28),22,24,26-tetradecaene;21-naphthalen-2-yl-1,3,10,21-tetrazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.022,27]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20(28),22,24,26-tetradecaene;21-(4-phenylphenyl)-1,3,10,21-tetrazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.022,27]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20(28),22,24,26-tetradecaene;21-phenyl-1,3,10,21-tetrazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.022,27]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,20(28),22,24,26-tetradecaene
CID 161051711
deuterium monohydride;15-(3,5-diphenylphenyl)-6,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 158903213
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
12-(3,5-diphenylphenyl)-5-phenylindolo[3,2-c]carbazole;12-(3,5-diphenylphenyl)-5-(4-phenylphenyl)indolo[3,2-c]carbazole;12-[4-(3,5-diphenylphenyl)phenyl]-5-phenylindolo[3,2-c]carbazole
CID 167636301
12-phenyl-5-[3-phenyl-5-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]indolo[3,2-c]carbazole
CID 58038424
25-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-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 90432567
10-(3,6-diphenylcarbazol-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58038256
9-(3,5-diphenylphenyl)-14-triphenylen-2-yl-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 126731378

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4c3ccc3c5ccccc5c5nc6ccccc6n5c34)c2)cc1.
What is the InChIKey of 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?
The InChIKey is ZRJJIVTWNAGEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3/c1-3-13-28(14-4-1)30-25-31(29-15-5-2-6-16-29)27-32(26-30)45-38-21-11-9-19-36(38)41-40(45)24-23-34-33-17-7-8-18-35(33)43-44-37-20-10-12-22-39(37)46(43)42(34)41/h1-27H.
What are the key properties of 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?
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 has a molecular weight of 585.71 g/mol, XLogP of 11.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90432451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).