21-[4-[6-(10-methylbenzo[h]quinolin-6-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C62H40N2 — CID 146231264

IUPAC21-[4-[6-(10-methylbenzo[h]quinolin-6-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESCc1cccc2c(-c3ccc4cc(-c5ccc(-c6nc7ccccc7c7cc8c(cc67)-c6ccccc6C8(c6ccccc6)c6ccccc6)cc5)ccc4c3)cc3cccnc3c12
InChIInChI=1S/C62H40N2/c1-39-14-12-22-51-52(36-46-15-13-33-63-61(46)59(39)51)45-32-31-43-34-42(29-30-44(43)35-45)40-25-27-41(28-26-40)60-55-37-54-49-20-8-10-23-56(49)62(47-16-4-2-5-17-47,48-18-6-3-7-19-48)57(54)38-53(55)50-21-9-11-24-58(50)64-60/h2-38H,1H3
InChIKeyHTFBXXMDSJMLAN-UHFFFAOYSA-N
MW813.02 g/mol
LogP15.92
Rot. Bonds5

About 21-[4-[6-(10-methylbenzo[h]quinolin-6-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

21-[4-[6-(10-methylbenzo[h]quinolin-6-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 146231264) has the molecular formula C62H40N2 and a molecular weight of 813.02 g/mol. Its IUPAC name is 21-[4-[6-(10-methylbenzo[h]quinolin-6-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

Compound Name21-[4-[6-(10-methylbenzo[h]quinolin-6-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
PubChem CID146231264
Molecular FormulaC62H40N2
Molecular Weight813.02 g/mol
Exact Mass812.32
IUPAC Name21-[4-[6-(10-methylbenzo[h]quinolin-6-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILESCc1cccc2c(-c3ccc4cc(-c5ccc(-c6nc7ccccc7c7cc8c(cc67)-c6ccccc6C8(c6ccccc6)c6ccccc6)cc5)ccc4c3)cc3cccnc3c12
InChIInChI=1S/C62H40N2/c1-39-14-12-22-51-52(36-46-15-13-33-63-61(46)59(39)51)45-32-31-43-34-42(29-30-44(43)35-45)40-25-27-41(28-26-40)60-55-37-54-49-20-8-10-23-56(49)62(47-16-4-2-5-17-47,48-18-6-3-7-19-48)57(54)38-53(55)50-21-9-11-24-58(50)64-60/h2-38H,1H3
InChIKeyHTFBXXMDSJMLAN-UHFFFAOYSA-N
XLogP15.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.02
LogP ≤ 515.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 21-[4-[6-(10-methylbenzo[h]quinolin-6-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene with MolForge

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Related Compounds

21-[4-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 146408697
14-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 129124156
21-[3-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[6-(1,10-phenanthrolin-5-yl)-3-pyridinyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[3-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 165071769
21-[3-[7-(1,10-phenanthrolin-4-yl)triphenylen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 146408753
10,10-diphenyl-14-(4-pyridin-2-ylphenyl)-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 129124209
21-[4-[4-(1,10-phenanthrolin-5-yl)naphthalen-1-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[4-[6-(1,10-phenanthrolin-5-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[4-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[4-[5-(1,10-phenanthrolin-5-yl)-2-pyridinyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[4-[6-(1,10-phenanthrolin-5-yl)-3-pyridinyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[4-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[4-[5-(1,10-phenanthrolin-5-yl)quinolin-8-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;21-[4-[6-(1,10-phenanthrolin-5-yl)quinolin-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 164950632
10,10-diphenyl-14-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-diphenyl-14-[3-(4-phenylquinazolin-2-yl)phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-diphenyl-14-[3-(2,4,6-triphenylpyrimidin-5-yl)phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[3-(1,10-phenanthrolin-2-yl)phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 158309552
21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 129124319
10,10-diphenyl-21-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-diphenyl-21-[3-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-diphenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-diphenyl-21-[3-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 159098065
10,10-diphenyl-21-[4-[7-(9-phenyl-1,10-phenanthrolin-2-yl)triphenylen-2-yl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 146231018
21-[3-(9,9-diphenylfluoren-2-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene];21-[4-(3-diphenylphosphorylphenyl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene];21-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]
CID 158167679
10,10-diphenyl-14-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;10,10-diphenyl-14-[4-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;14-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 159106365

Frequently Asked Questions

What is the IUPAC name of 21-[4-[6-(10-methylbenzo[h]quinolin-6-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The IUPAC name of 21-[4-[6-(10-methylbenzo[h]quinolin-6-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 146231264) is 21-[4-[6-(10-methylbenzo[h]quinolin-6-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.
What is the SMILES notation for 21-[4-[6-(10-methylbenzo[h]quinolin-6-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The canonical SMILES for 21-[4-[6-(10-methylbenzo[h]quinolin-6-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is Cc1cccc2c(-c3ccc4cc(-c5ccc(-c6nc7ccccc7c7cc8c(cc67)-c6ccccc6C8(c6ccccc6)c6ccccc6)cc5)ccc4c3)cc3cccnc3c12.
What is the InChIKey of 21-[4-[6-(10-methylbenzo[h]quinolin-6-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
The InChIKey is HTFBXXMDSJMLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N2/c1-39-14-12-22-51-52(36-46-15-13-33-63-61(46)59(39)51)45-32-31-43-34-42(29-30-44(43)35-45)40-25-27-41(28-26-40)60-55-37-54-49-20-8-10-23-56(49)62(47-16-4-2-5-17-47,48-18-6-3-7-19-48)57(54)38-53(55)50-21-9-11-24-58(50)64-60/h2-38H,1H3.
What are the key properties of 21-[4-[6-(10-methylbenzo[h]quinolin-6-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?
21-[4-[6-(10-methylbenzo[h]quinolin-6-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 813.02 g/mol, XLogP of 15.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[4-[6-(10-methylbenzo[h]quinolin-6-yl)naphthalen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 146231264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).