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

C44H28N2 — CID 90432700

IUPAC21-(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
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4c3ccc3c5ccccc5c5cc6ccccc6n5c34)c2)cc1
InChIInChI=1S/C44H28N2/c1-3-13-29(14-4-1)32-25-33(30-15-5-2-6-16-30)27-34(26-32)45-40-22-12-10-20-38(40)43-41(45)24-23-37-35-18-8-9-19-36(35)42-28-31-17-7-11-21-39(31)46(42)44(37)43/h1-28H
InChIKeyROGHLTPMGYRAKH-UHFFFAOYSA-N
MW584.72 g/mol
LogP11.83
Rot. Bonds3

About 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

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 (PubChem CID 90432700) has the molecular formula C44H28N2 and a molecular weight of 584.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name21-(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
PubChem CID90432700
Molecular FormulaC44H28N2
Molecular Weight584.72 g/mol
Exact Mass584.23
IUPAC Name21-(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
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4c3ccc3c5ccccc5c5cc6ccccc6n5c34)c2)cc1
InChIInChI=1S/C44H28N2/c1-3-13-29(14-4-1)32-25-33(30-15-5-2-6-16-30)27-34(26-32)45-40-22-12-10-20-38(40)43-41(45)24-23-37-35-18-8-9-19-36(35)42-28-31-17-7-11-21-39(31)46(42)44(37)43/h1-28H
InChIKeyROGHLTPMGYRAKH-UHFFFAOYSA-N
XLogP11.83
TPSA9.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 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
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
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
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
9-(4-carbazol-9-ylphenyl)-14-(3,5-diphenylphenyl)-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 118318959
5-(3-phenylphenyl)-12-[3-(3-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 164847593
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
buta-1,3-diene;12-(3,5-diphenylphenyl)-5-(4-phenylphenyl)indolo[3,2-c]carbazole
CID 142356726
5-phenyl-12-[3-(3-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 153011834
17-(3,5-diphenylphenyl)-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene
CID 163723799
9-(3,5-diphenylphenyl)carbazole
CID 86068368

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4c3ccc3c5ccccc5c5cc6ccccc6n5c34)c2)cc1.
What is the InChIKey of 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?
The InChIKey is ROGHLTPMGYRAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2/c1-3-13-29(14-4-1)32-25-33(30-15-5-2-6-16-30)27-34(26-32)45-40-22-12-10-20-38(40)43-41(45)24-23-37-35-18-8-9-19-36(35)42-28-31-17-7-11-21-39(31)46(42)44(37)43/h1-28H.
What are the key properties of 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?
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 has a molecular weight of 584.72 g/mol, XLogP of 11.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90432700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).