3-(6-naphthalen-1-ylnaphthalen-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene

C46H28N2S — CID 118602505

IUPAC3-(6-naphthalen-1-ylnaphthalen-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
SMILESc1ccc(-n2c3ccccc3c3sc4c(ccc5c6ccccc6n(-c6ccc7cc(-c8cccc9ccccc89)ccc7c6)c54)c32)cc1
InChIInChI=1S/C46H28N2S/c1-2-13-33(14-3-1)47-42-20-9-7-17-39(42)45-44(47)40-26-25-38-37-16-6-8-19-41(37)48(43(38)46(40)49-45)34-24-23-30-27-32(22-21-31(30)28-34)36-18-10-12-29-11-4-5-15-35(29)36/h1-28H
InChIKeyKTXWVPIHUICVQX-UHFFFAOYSA-N
MW640.81 g/mol
LogP13.07
Rot. Bonds3

About 3-(6-naphthalen-1-ylnaphthalen-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene

3-(6-naphthalen-1-ylnaphthalen-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene (PubChem CID 118602505) has the molecular formula C46H28N2S and a molecular weight of 640.81 g/mol. Its IUPAC name is 3-(6-naphthalen-1-ylnaphthalen-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene.

Molecular Properties

Compound Name3-(6-naphthalen-1-ylnaphthalen-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
PubChem CID118602505
Molecular FormulaC46H28N2S
Molecular Weight640.81 g/mol
Exact Mass640.20
IUPAC Name3-(6-naphthalen-1-ylnaphthalen-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
SMILESc1ccc(-n2c3ccccc3c3sc4c(ccc5c6ccccc6n(-c6ccc7cc(-c8cccc9ccccc89)ccc7c6)c54)c32)cc1
InChIInChI=1S/C46H28N2S/c1-2-13-33(14-3-1)47-42-20-9-7-17-39(42)45-44(47)40-26-25-38-37-16-6-8-19-41(37)48(43(38)46(40)49-45)34-24-23-30-27-32(22-21-31(30)28-34)36-18-10-12-29-11-4-5-15-35(29)36/h1-28H
InChIKeyKTXWVPIHUICVQX-UHFFFAOYSA-N
XLogP13.07
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(6-naphthalen-1-ylnaphthalen-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene with MolForge

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Related Compounds

10-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 129254628
6-[9-(6-naphthalen-1-ylnaphthalen-2-yl)carbazol-3-yl]-2-[9-(6-naphthalen-2-ylnaphthalen-2-yl)-6-(9-phenylcarbazol-3-yl)carbazol-2-yl]-9-phenylcarbazole
CID 137420566
N,N-bis(4-naphthalen-1-ylphenyl)-3-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)aniline;N-(4-naphthalen-2-ylphenyl)-N-phenyl-3-(10-phenyl-[1]benzothiolo[3,2-b]indol-6-yl)aniline
CID 157069512
8-[9-(6-fluoranthen-3-ylnaphthalen-2-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole;9-[9-(6-fluoranthen-3-ylnaphthalen-2-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole;11-(6-fluoranthen-3-ylnaphthalen-2-yl)-8-(9-phenylcarbazol-2-yl)benzo[a]carbazole;11-(6-fluoranthen-3-ylnaphthalen-2-yl)-8-(9-phenylcarbazol-3-yl)benzo[a]carbazole
CID 161262150
9-naphthalen-2-yl-15,23-dithia-9-azahexacyclo[11.10.0.02,10.03,8.014,22.016,21]tricosa-1(13),2(10),3,5,7,11,14(22),16,18,20-decaene;10-naphthalen-2-yl-14,22-dithia-10-azahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4,6,8,11,15(23),16,18,20-decaene;3-(6-naphthalen-2-ylnaphthalen-2-yl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;3-(3-naphthalen-1-ylphenyl)-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
CID 162177194
11-(4-naphthalen-2-ylphenyl)-15-phenyl-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene;11-naphthalen-2-yl-15-phenyl-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene;15-phenyl-11-[4-(3-phenylphenyl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 158473976
12-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[2,3-a]carbazole;12-(5-phenylnaphthalen-2-yl)-[1]benzothiolo[2,3-a]carbazole;12-(7-phenylnaphthalen-2-yl)-[1]benzothiolo[2,3-a]carbazole;12-(8-phenylnaphthalen-2-yl)-[1]benzothiolo[2,3-a]carbazole;12-(4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 159705422
12-(4-naphthalen-1-ylphenyl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 142481953
3-naphthalen-2-yl-15,23-dithia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
CID 118602453
7-(10-naphthalen-1-ylanthracen-9-yl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 166873057
11-(7-fluoranthen-3-ylnaphthalen-2-yl)-8-(9-phenylcarbazol-2-yl)benzo[a]carbazole
CID 130304461
11-naphthalen-2-yl-5-(4-naphthalen-1-ylphenyl)indolo[3,2-b]carbazole
CID 167029703

Frequently Asked Questions

What is the IUPAC name of 3-(6-naphthalen-1-ylnaphthalen-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The IUPAC name of 3-(6-naphthalen-1-ylnaphthalen-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene (CID 118602505) is 3-(6-naphthalen-1-ylnaphthalen-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene.
What is the SMILES notation for 3-(6-naphthalen-1-ylnaphthalen-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The canonical SMILES for 3-(6-naphthalen-1-ylnaphthalen-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene is c1ccc(-n2c3ccccc3c3sc4c(ccc5c6ccccc6n(-c6ccc7cc(-c8cccc9ccccc89)ccc7c6)c54)c32)cc1.
What is the InChIKey of 3-(6-naphthalen-1-ylnaphthalen-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
The InChIKey is KTXWVPIHUICVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S/c1-2-13-33(14-3-1)47-42-20-9-7-17-39(42)45-44(47)40-26-25-38-37-16-6-8-19-41(37)48(43(38)46(40)49-45)34-24-23-30-27-32(22-21-31(30)28-34)36-18-10-12-29-11-4-5-15-35(29)36/h1-28H.
What are the key properties of 3-(6-naphthalen-1-ylnaphthalen-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene?
3-(6-naphthalen-1-ylnaphthalen-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene has a molecular weight of 640.81 g/mol, XLogP of 13.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-naphthalen-1-ylnaphthalen-2-yl)-15-phenyl-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene is sourced from PubChem (CID 118602505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).