16-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene

C61H38N2 — CID 166584397

IUPAC16-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
SMILESc1ccc(-c2nc3ccc(-c4ccc(-c5c6ccccc6c(-c6ccc7ccccc7c6)c6ccccc56)cc4)cc3c3ccc4c(c5ccccc5n4-c4ccccc4)c23)cc1
InChIInChI=1S/C61H38N2/c1-3-16-42(17-4-1)61-60-51(34-36-56-59(60)52-25-13-14-26-55(52)63(56)46-19-5-2-6-20-46)53-38-44(33-35-54(53)62-61)40-27-30-41(31-28-40)57-47-21-9-11-23-49(47)58(50-24-12-10-22-48(50)57)45-32-29-39-15-7-8-18-43(39)37-45/h1-38H
InChIKeyADSMHJONQOMUCF-UHFFFAOYSA-N
MW798.99 g/mol
LogP16.61
Rot. Bonds5

About 16-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene

16-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene (PubChem CID 166584397) has the molecular formula C61H38N2 and a molecular weight of 798.99 g/mol. Its IUPAC name is 16-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene.

Molecular Properties

Compound Name16-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
PubChem CID166584397
Molecular FormulaC61H38N2
Molecular Weight798.99 g/mol
Exact Mass798.30
IUPAC Name16-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
SMILESc1ccc(-c2nc3ccc(-c4ccc(-c5c6ccccc6c(-c6ccc7ccccc7c6)c6ccccc56)cc4)cc3c3ccc4c(c5ccccc5n4-c4ccccc4)c23)cc1
InChIInChI=1S/C61H38N2/c1-3-16-42(17-4-1)61-60-51(34-36-56-59(60)52-25-13-14-26-55(52)63(56)46-19-5-2-6-20-46)53-38-44(33-35-54(53)62-61)40-27-30-41(31-28-40)57-47-21-9-11-23-49(47)58(50-24-12-10-22-48(50)57)45-32-29-39-15-7-8-18-43(39)37-45/h1-38H
InChIKeyADSMHJONQOMUCF-UHFFFAOYSA-N
XLogP16.61
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.99
LogP ≤ 516.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene with MolForge

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Related Compounds

9,21-diphenyl-16-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
CID 163507734
19-[4-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
CID 166584317
17-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
CID 149267202
12-[4-(10-naphthalen-2-yl-3-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130377445
3-(10-naphthalen-2-yl-2-phenylanthracen-9-yl)-9-phenylcarbazole
CID 176777777
9-[4-[10-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]anthracen-9-yl]phenyl]carbazole;9-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-3-(10-phenylanthracen-9-yl)carbazole
CID 160550908
N-(4-naphthalen-2-ylphenyl)-4-[4-(10-phenylanthracen-9-yl)phenyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 59288195
17-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
CID 147474251
12-[4-[10-phenyl-3-(4-phenylphenyl)anthracen-9-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130377435
5,9-diphenyl-14-(6-phenylnaphthalen-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;6,9-diphenyl-14-(6-phenylnaphthalen-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 165027599
9-phenyl-4-[7-(10-phenylanthracen-9-yl)naphthalen-2-yl]carbazole
CID 134391811
12-[6-(3-naphthalen-2-yl-10-phenylanthracen-9-yl)naphthalen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 130377465

Frequently Asked Questions

What is the IUPAC name of 16-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?
The IUPAC name of 16-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene (CID 166584397) is 16-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene.
What is the SMILES notation for 16-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?
The canonical SMILES for 16-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene is c1ccc(-c2nc3ccc(-c4ccc(-c5c6ccccc6c(-c6ccc7ccccc7c6)c6ccccc56)cc4)cc3c3ccc4c(c5ccccc5n4-c4ccccc4)c23)cc1.
What is the InChIKey of 16-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?
The InChIKey is ADSMHJONQOMUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N2/c1-3-16-42(17-4-1)61-60-51(34-36-56-59(60)52-25-13-14-26-55(52)63(56)46-19-5-2-6-20-46)53-38-44(33-35-54(53)62-61)40-27-30-41(31-28-40)57-47-21-9-11-23-49(47)58(50-24-12-10-22-48(50)57)45-32-29-39-15-7-8-18-43(39)37-45/h1-38H.
What are the key properties of 16-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?
16-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene has a molecular weight of 798.99 g/mol, XLogP of 16.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene is sourced from PubChem (CID 166584397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).