12-[7-(4-methyl-2-naphthalen-2-yl-6-phenyl-1H-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C52H34N4S — CID 170117465

IUPAC12-[7-(4-methyl-2-naphthalen-2-yl-6-phenyl-1H-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESCC1(c2ccc3c(c2)sc2c(-n4c5c6ccccc6ccc5c5ccc6ccccc6c54)cccc23)N=C(c2ccccc2)NC(c2ccc3ccccc3c2)=N1
InChIInChI=1S/C52H34N4S/c1-52(54-50(35-15-3-2-4-16-35)53-51(55-52)37-23-22-32-12-5-6-17-36(32)30-37)38-26-29-41-44-20-11-21-45(49(44)57-46(41)31-38)56-47-39-18-9-7-13-33(39)24-27-42(47)43-28-25-34-14-8-10-19-40(34)48(43)56/h2-31H,1H3,(H,53,54,55)
InChIKeyALOITKIRAYPSLX-UHFFFAOYSA-N
MW746.94 g/mol
LogP13.28
Rot. Bonds4

About 12-[7-(4-methyl-2-naphthalen-2-yl-6-phenyl-1H-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[7-(4-methyl-2-naphthalen-2-yl-6-phenyl-1H-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 170117465) has the molecular formula C52H34N4S and a molecular weight of 746.94 g/mol. Its IUPAC name is 12-[7-(4-methyl-2-naphthalen-2-yl-6-phenyl-1H-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name12-[7-(4-methyl-2-naphthalen-2-yl-6-phenyl-1H-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID170117465
Molecular FormulaC52H34N4S
Molecular Weight746.94 g/mol
Exact Mass746.25
IUPAC Name12-[7-(4-methyl-2-naphthalen-2-yl-6-phenyl-1H-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESCC1(c2ccc3c(c2)sc2c(-n4c5c6ccccc6ccc5c5ccc6ccccc6c54)cccc23)N=C(c2ccccc2)NC(c2ccc3ccccc3c2)=N1
InChIInChI=1S/C52H34N4S/c1-52(54-50(35-15-3-2-4-16-35)53-51(55-52)37-23-22-32-12-5-6-17-36(32)30-37)38-26-29-41-44-20-11-21-45(49(44)57-46(41)31-38)56-47-39-18-9-7-13-33(39)24-27-42(47)43-28-25-34-14-8-10-19-40(34)48(43)56/h2-31H,1H3,(H,53,54,55)
InChIKeyALOITKIRAYPSLX-UHFFFAOYSA-N
XLogP13.28
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.94
LogP ≤ 513.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-[7-(4-methyl-2-naphthalen-2-yl-6-phenyl-1H-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Related Compounds

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22-dibenzothiophen-4-yl-12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 122465489
12-[3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
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12-[4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-naphthalen-2-yl-6-phenylnaphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 155450460
6-benzo[b]carbazol-5-yl-N,N-bis(4-phenylphenyl)dibenzothiophen-3-amine
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5-(3-benzo[a]carbazol-11-yl-2-bromophenyl)benzo[b]carbazole
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9-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
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11-[7-[2-(4-methylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]dibenzothiophen-4-yl]-5-phenylbenzo[a]carbazole
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11-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-10-naphtho[2,1-b][1]benzothiol-8-ylbenzo[a]carbazole;ethane
CID 142570249
12-[7-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
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Frequently Asked Questions

What is the IUPAC name of 12-[7-(4-methyl-2-naphthalen-2-yl-6-phenyl-1H-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 12-[7-(4-methyl-2-naphthalen-2-yl-6-phenyl-1H-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 170117465) is 12-[7-(4-methyl-2-naphthalen-2-yl-6-phenyl-1H-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 12-[7-(4-methyl-2-naphthalen-2-yl-6-phenyl-1H-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 12-[7-(4-methyl-2-naphthalen-2-yl-6-phenyl-1H-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is CC1(c2ccc3c(c2)sc2c(-n4c5c6ccccc6ccc5c5ccc6ccccc6c54)cccc23)N=C(c2ccccc2)NC(c2ccc3ccccc3c2)=N1.
What is the InChIKey of 12-[7-(4-methyl-2-naphthalen-2-yl-6-phenyl-1H-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is ALOITKIRAYPSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4S/c1-52(54-50(35-15-3-2-4-16-35)53-51(55-52)37-23-22-32-12-5-6-17-36(32)30-37)38-26-29-41-44-20-11-21-45(49(44)57-46(41)31-38)56-47-39-18-9-7-13-33(39)24-27-42(47)43-28-25-34-14-8-10-19-40(34)48(43)56/h2-31H,1H3,(H,53,54,55).
What are the key properties of 12-[7-(4-methyl-2-naphthalen-2-yl-6-phenyl-1H-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
12-[7-(4-methyl-2-naphthalen-2-yl-6-phenyl-1H-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 746.94 g/mol, XLogP of 13.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[7-(4-methyl-2-naphthalen-2-yl-6-phenyl-1H-1,3,5-triazin-4-yl)dibenzothiophen-4-yl]-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 170117465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).