21-[4-[7-(3,4-dihydro-1,10-phenanthrolin-5-yl)-11,12-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,21-nonaene

C57H41N3 — CID 146231246

IUPAC21-[4-[7-(3,4-dihydro-1,10-phenanthrolin-5-yl)-11,12-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,21-nonaene
SMILESC1=Cc2c(c(-c3ccc(-c4ccc5c(c4)c4c(c6cc(-c7cc8cccnc8c8c7CCC=N8)ccc65)C=CCC4)cc3)nc3c4c(c5ccccc5c23)CCC=C4)CC1
InChIInChI=1S/C57H41N3/c1-2-15-42-41(14-1)51-31-36(25-27-43(51)44-28-26-37(32-52(42)44)50-33-38-11-9-29-58-55(38)57-49(50)20-10-30-59-57)34-21-23-35(24-22-34)54-48-19-8-6-17-46(48)53-45-16-5-3-12-39(45)40-13-4-7-18-47(40)56(53)60-54/h2-3,5-7,9,11-12,15-18,21-33H,1,4,8,10,13-14,19-20H2
InChIKeyHPOJSTOTYSBLFC-UHFFFAOYSA-N
MW767.98 g/mol
LogP14.77
Rot. Bonds3

About 21-[4-[7-(3,4-dihydro-1,10-phenanthrolin-5-yl)-11,12-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,21-nonaene

21-[4-[7-(3,4-dihydro-1,10-phenanthrolin-5-yl)-11,12-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,21-nonaene (PubChem CID 146231246) has the molecular formula C57H41N3 and a molecular weight of 767.98 g/mol. Its IUPAC name is 21-[4-[7-(3,4-dihydro-1,10-phenanthrolin-5-yl)-11,12-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,21-nonaene.

Molecular Properties

Compound Name21-[4-[7-(3,4-dihydro-1,10-phenanthrolin-5-yl)-11,12-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,21-nonaene
PubChem CID146231246
Molecular FormulaC57H41N3
Molecular Weight767.98 g/mol
Exact Mass767.33
IUPAC Name21-[4-[7-(3,4-dihydro-1,10-phenanthrolin-5-yl)-11,12-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,21-nonaene
SMILESC1=Cc2c(c(-c3ccc(-c4ccc5c(c4)c4c(c6cc(-c7cc8cccnc8c8c7CCC=N8)ccc65)C=CCC4)cc3)nc3c4c(c5ccccc5c23)CCC=C4)CC1
InChIInChI=1S/C57H41N3/c1-2-15-42-41(14-1)51-31-36(25-27-43(51)44-28-26-37(32-52(42)44)50-33-38-11-9-29-58-55(38)57-49(50)20-10-30-59-57)34-21-23-35(24-22-34)54-48-19-8-6-17-46(48)53-45-16-5-3-12-39(45)40-13-4-7-18-47(40)56(53)60-54/h2-3,5-7,9,11-12,15-18,21-33H,1,4,8,10,13-14,19-20H2
InChIKeyHPOJSTOTYSBLFC-UHFFFAOYSA-N
XLogP14.77
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.98
LogP ≤ 514.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 21-[4-[7-(3,4-dihydro-1,10-phenanthrolin-5-yl)-11,12-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,21-nonaene with MolForge

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Related Compounds

2-(4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8(13),11,15,17,19,21,23,25-dodecaenyl)-1,10-phenanthroline
CID 89139437
21-[4-[7-(1,10-phenanthrolin-4-yl)-4b,8a-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,21-decaene
CID 146231160
6-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 155111528
2-[4-[4-(9,10-dihydrotriphenylen-2-yl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90295397
ethane;21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]cyclohexa-1,3-dien-5-yn-1-yl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,7,11,13,15,17,19,21-nonaene
CID 144984911
6-methyl-1,2-dihydrotriphenylene
CID 123255484
6-bromo-1,2-dihydrotriphenylene
CID 144751099
5-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1,10-phenanthroline
CID 167410663
1-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]-9H-carbazole
CID 129197677
9-[4-(5,6-dihydrotriphenylen-2-yl)phenyl]carbazole
CID 139337053
2-[4-(5,6-dihydrotriphenylen-2-yl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 167007325
6-[4-[6-(1,10-phenanthrolin-5-yl)naphthalen-2-yl]phenyl]benzo[k]phenanthridine
CID 146231062

Frequently Asked Questions

What is the IUPAC name of 21-[4-[7-(3,4-dihydro-1,10-phenanthrolin-5-yl)-11,12-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,21-nonaene?
The IUPAC name of 21-[4-[7-(3,4-dihydro-1,10-phenanthrolin-5-yl)-11,12-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,21-nonaene (CID 146231246) is 21-[4-[7-(3,4-dihydro-1,10-phenanthrolin-5-yl)-11,12-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,21-nonaene.
What is the SMILES notation for 21-[4-[7-(3,4-dihydro-1,10-phenanthrolin-5-yl)-11,12-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,21-nonaene?
The canonical SMILES for 21-[4-[7-(3,4-dihydro-1,10-phenanthrolin-5-yl)-11,12-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,21-nonaene is C1=Cc2c(c(-c3ccc(-c4ccc5c(c4)c4c(c6cc(-c7cc8cccnc8c8c7CCC=N8)ccc65)C=CCC4)cc3)nc3c4c(c5ccccc5c23)CCC=C4)CC1.
What is the InChIKey of 21-[4-[7-(3,4-dihydro-1,10-phenanthrolin-5-yl)-11,12-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,21-nonaene?
The InChIKey is HPOJSTOTYSBLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41N3/c1-2-15-42-41(14-1)51-31-36(25-27-43(51)44-28-26-37(32-52(42)44)50-33-38-11-9-29-58-55(38)57-49(50)20-10-30-59-57)34-21-23-35(24-22-34)54-48-19-8-6-17-46(48)53-45-16-5-3-12-39(45)40-13-4-7-18-47(40)56(53)60-54/h2-3,5-7,9,11-12,15-18,21-33H,1,4,8,10,13-14,19-20H2.
What are the key properties of 21-[4-[7-(3,4-dihydro-1,10-phenanthrolin-5-yl)-11,12-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,21-nonaene?
21-[4-[7-(3,4-dihydro-1,10-phenanthrolin-5-yl)-11,12-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,21-nonaene has a molecular weight of 767.98 g/mol, XLogP of 14.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[4-[7-(3,4-dihydro-1,10-phenanthrolin-5-yl)-11,12-dihydrotriphenylen-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8,10,12,15(20),16,21-nonaene is sourced from PubChem (CID 146231246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).