19-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-17-naphthalen-1-yl-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

C61H42N2 — CID 129129133

IUPAC19-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-17-naphthalen-1-yl-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
SMILESCC1(C)c2c(-c3cccc(-c4cccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c4)c3)nc(-c3cccc4ccccc34)nc2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C61H42N2/c1-61(2)56-53-32-14-12-30-51(53)50-29-11-13-31-52(50)55(56)59-57(61)58(62-60(63-59)54-33-17-23-41-22-9-10-28-49(41)54)45-27-16-25-43(35-45)42-24-15-26-44(34-42)48-37-46(39-18-5-3-6-19-39)36-47(38-48)40-20-7-4-8-21-40/h3-38H,1-2H3
InChIKeyFZSYLNVAMYBALK-UHFFFAOYSA-N
MW803.02 g/mol
LogP16.24
Rot. Bonds6

About 19-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-17-naphthalen-1-yl-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

19-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-17-naphthalen-1-yl-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 129129133) has the molecular formula C61H42N2 and a molecular weight of 803.02 g/mol. Its IUPAC name is 19-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-17-naphthalen-1-yl-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name19-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-17-naphthalen-1-yl-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
PubChem CID129129133
Molecular FormulaC61H42N2
Molecular Weight803.02 g/mol
Exact Mass802.33
IUPAC Name19-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-17-naphthalen-1-yl-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
SMILESCC1(C)c2c(-c3cccc(-c4cccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c4)c3)nc(-c3cccc4ccccc34)nc2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C61H42N2/c1-61(2)56-53-32-14-12-30-51(53)50-29-11-13-31-52(50)55(56)59-57(61)58(62-60(63-59)54-33-17-23-41-22-9-10-28-49(41)54)45-27-16-25-43(35-45)42-24-15-26-44(34-42)48-37-46(39-18-5-3-6-19-39)36-47(38-48)40-20-7-4-8-21-40/h3-38H,1-2H3
InChIKeyFZSYLNVAMYBALK-UHFFFAOYSA-N
XLogP16.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.02
LogP ≤ 516.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 19-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-17-naphthalen-1-yl-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene with MolForge

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Related Compounds

21,21-dimethyl-16-naphthalen-1-yl-18-[3-(3-phenylphenyl)phenyl]-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 129129338
15-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-17,17-dimethyl-13-naphthalen-1-yl-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
CID 129129157
18-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-16-phenyl-17,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 129129374
15-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-11,11-dimethyl-13-naphthalen-1-yl-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 129129060
2-[4-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine
CID 118426939
17,17-dimethyl-12-naphthalen-1-yl-14-[3-(3-phenylphenyl)phenyl]-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 129129341
2-naphthalen-1-yl-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 171592176
15-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-17,17-dimethyl-13-naphthalen-1-yl-12,14-diaza-17-silatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
CID 140785869
19-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-17-naphthalen-1-yl-21-oxa-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 129128891
4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine
CID 168777291
17,17-dimethyl-14-naphthalen-1-yl-12-(3-phenylphenyl)-13,15-diaza-17-silatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
CID 140785734
17-naphthalen-1-yl-19-[3-(3-phenylphenyl)phenyl]-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 129128939

Frequently Asked Questions

What is the IUPAC name of 19-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-17-naphthalen-1-yl-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The IUPAC name of 19-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-17-naphthalen-1-yl-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (CID 129129133) is 19-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-17-naphthalen-1-yl-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.
What is the SMILES notation for 19-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-17-naphthalen-1-yl-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The canonical SMILES for 19-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-17-naphthalen-1-yl-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is CC1(C)c2c(-c3cccc(-c4cccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c4)c3)nc(-c3cccc4ccccc34)nc2-c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 19-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-17-naphthalen-1-yl-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The InChIKey is FZSYLNVAMYBALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42N2/c1-61(2)56-53-32-14-12-30-51(53)50-29-11-13-31-52(50)55(56)59-57(61)58(62-60(63-59)54-33-17-23-41-22-9-10-28-49(41)54)45-27-16-25-43(35-45)42-24-15-26-44(34-42)48-37-46(39-18-5-3-6-19-39)36-47(38-48)40-20-7-4-8-21-40/h3-38H,1-2H3.
What are the key properties of 19-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-17-naphthalen-1-yl-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
19-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-17-naphthalen-1-yl-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 803.02 g/mol, XLogP of 16.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-21,21-dimethyl-17-naphthalen-1-yl-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 129129133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).