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

C45H32N2 — CID 129129341

IUPAC17,17-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
SMILESCC1(C)c2nc(-c3cccc(-c4cccc(-c5ccccc5)c4)c3)nc(-c3cccc4ccccc34)c2-c2ccc3ccccc3c21
InChIInChI=1S/C45H32N2/c1-45(2)41-37-23-9-7-16-31(37)25-26-39(41)40-42(38-24-12-17-30-15-6-8-22-36(30)38)46-44(47-43(40)45)35-21-11-20-34(28-35)33-19-10-18-32(27-33)29-13-4-3-5-14-29/h3-28H,1-2H3
InChIKeyKYQYBSXEKRBQIG-UHFFFAOYSA-N
MW600.77 g/mol
LogP11.76
Rot. Bonds4

About 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

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 (PubChem CID 129129341) has the molecular formula C45H32N2 and a molecular weight of 600.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17,17-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
PubChem CID129129341
Molecular FormulaC45H32N2
Molecular Weight600.77 g/mol
Exact Mass600.26
IUPAC Name17,17-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
SMILESCC1(C)c2nc(-c3cccc(-c4cccc(-c5ccccc5)c4)c3)nc(-c3cccc4ccccc34)c2-c2ccc3ccccc3c21
InChIInChI=1S/C45H32N2/c1-45(2)41-37-23-9-7-16-31(37)25-26-39(41)40-42(38-24-12-17-30-15-6-8-22-36(30)38)46-44(47-43(40)45)35-21-11-20-34(28-35)33-19-10-18-32(27-33)29-13-4-3-5-14-29/h3-28H,1-2H3
InChIKeyKYQYBSXEKRBQIG-UHFFFAOYSA-N
XLogP11.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.77
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 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]-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
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
4-[4-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 167344555
4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine
CID 168777069
4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine
CID 168777291
4'-naphthalen-1-yl-7'-(4-naphthalen-2-ylphenyl)-2'-phenylspiro[fluorene-9,9'-indeno[2,1-d]pyrimidine]
CID 118527726
2-naphthalen-1-yl-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 171592176
13-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-17,17-dimethyl-15-naphthalen-1-yl-12,14-diaza-17-silatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 140785886
2,4-dinaphthalen-1-yl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171598334
11,11-dimethyl-16-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 129129395
2-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 165151926

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2nc(-c3cccc(-c4cccc(-c5ccccc5)c4)c3)nc(-c3cccc4ccccc34)c2-c2ccc3ccccc3c21.
What is the InChIKey of 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?
The InChIKey is KYQYBSXEKRBQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N2/c1-45(2)41-37-23-9-7-16-31(37)25-26-39(41)40-42(38-24-12-17-30-15-6-8-22-36(30)38)46-44(47-43(40)45)35-21-11-20-34(28-35)33-19-10-18-32(27-33)29-13-4-3-5-14-29/h3-28H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 600.77 g/mol, XLogP of 11.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129129341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).