6-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-N,N-bis(4-methylphenyl)dibenzothiophen-2-amine

C46H32N2S — CID 90371820

IUPAC6-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-N,N-bis(4-methylphenyl)dibenzothiophen-2-amine
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc3sc4c(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)cccc4c3c2)cc1
InChIInChI=1S/C46H32N2S/c1-29-14-20-33(21-15-29)47(34-22-16-30(2)17-23-34)35-24-27-43-39(28-35)38-12-7-13-42(46(38)49-43)48-40-25-18-31-8-3-5-10-36(31)44(40)45-37-11-6-4-9-32(37)19-26-41(45)48/h3-28H,1-2H3
InChIKeyLNTYAPXOLADTLP-UHFFFAOYSA-N
MW644.84 g/mol
LogP13.54
Rot. Bonds4

About 6-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-N,N-bis(4-methylphenyl)dibenzothiophen-2-amine

6-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-N,N-bis(4-methylphenyl)dibenzothiophen-2-amine (PubChem CID 90371820) has the molecular formula C46H32N2S and a molecular weight of 644.84 g/mol. Its IUPAC name is 6-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-N,N-bis(4-methylphenyl)dibenzothiophen-2-amine.

Molecular Properties

Compound Name6-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-N,N-bis(4-methylphenyl)dibenzothiophen-2-amine
PubChem CID90371820
Molecular FormulaC46H32N2S
Molecular Weight644.84 g/mol
Exact Mass644.23
IUPAC Name6-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-N,N-bis(4-methylphenyl)dibenzothiophen-2-amine
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc3sc4c(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)cccc4c3c2)cc1
InChIInChI=1S/C46H32N2S/c1-29-14-20-33(21-15-29)47(34-22-16-30(2)17-23-34)35-24-27-43-39(28-35)38-12-7-13-42(46(38)49-43)48-40-25-18-31-8-3-5-10-36(31)44(40)45-37-11-6-4-9-32(37)19-26-41(45)48/h3-28H,1-2H3
InChIKeyLNTYAPXOLADTLP-UHFFFAOYSA-N
XLogP13.54
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.84
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-N,N-bis(4-methylphenyl)dibenzothiophen-2-amine with MolForge

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Related Compounds

9-naphthalen-1-yl-N-naphtho[1,2-b][1]benzothiol-8-yl-N-(6-phenylnaphthalen-2-yl)carbazol-3-amine
CID 166997394
9-dibenzothiophen-4-yl-2-N-[7-(N-(3-methylphenyl)anilino)dibenzothiophen-2-yl]-2-N,6-N,6-N-triphenylcarbazole-2,6-diamine
CID 129194378
8-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-N,N-bis(3-methylphenyl)dibenzothiophen-4-amine
CID 90371829
7-naphthalen-2-yl-N-naphtho[1,2-b][1]benzothiol-8-yl-N-phenylbenzo[c]carbazol-10-amine
CID 163616554
N-[4-(9-naphthalen-1-ylcarbazol-3-yl)phenyl]-N-triphenylen-2-yldibenzothiophen-2-amine
CID 88898926
8-N-dibenzofuran-2-yl-2-N,2-N-diphenyl-8-N-[7-(N-phenylanilino)dibenzothiophen-2-yl]dibenzofuran-2,8-diamine;9-dibenzothiophen-4-yl-3-N,3-N,6-N-triphenyl-6-N-[7-(N-phenylanilino)dibenzothiophen-2-yl]carbazole-3,6-diamine
CID 161307551
N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-8-amine
CID 167277542
N-(4-benzo[c]carbazol-7-ylphenyl)-N-dibenzothiophen-2-yldibenzothiophen-2-amine
CID 167038184
3-[4-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]-N,N-diphenylaniline
CID 118086568
6-benzo[b]carbazol-5-yl-N,N-bis(4-phenylphenyl)dibenzothiophen-3-amine
CID 90372111
2-N-dibenzofuran-2-yl-7-N,7-N-diphenyl-2-N-[8-(N-phenylanilino)dibenzofuran-2-yl]dibenzofuran-2,7-diamine;9-dibenzothiophen-4-yl-3-N,3-N,6-N-triphenyl-6-N-[7-(N-phenylanilino)dibenzothiophen-2-yl]carbazole-3,6-diamine
CID 158809298
6-N,16-N-bis(4-methylphenyl)-6-N,16-N-bis[9-(4-methylphenyl)carbazol-3-yl]-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-6,16-diamine
CID 58501326

Frequently Asked Questions

What is the IUPAC name of 6-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-N,N-bis(4-methylphenyl)dibenzothiophen-2-amine?
The IUPAC name of 6-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-N,N-bis(4-methylphenyl)dibenzothiophen-2-amine (CID 90371820) is 6-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-N,N-bis(4-methylphenyl)dibenzothiophen-2-amine.
What is the SMILES notation for 6-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-N,N-bis(4-methylphenyl)dibenzothiophen-2-amine?
The canonical SMILES for 6-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-N,N-bis(4-methylphenyl)dibenzothiophen-2-amine is Cc1ccc(N(c2ccc(C)cc2)c2ccc3sc4c(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)cccc4c3c2)cc1.
What is the InChIKey of 6-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-N,N-bis(4-methylphenyl)dibenzothiophen-2-amine?
The InChIKey is LNTYAPXOLADTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2S/c1-29-14-20-33(21-15-29)47(34-22-16-30(2)17-23-34)35-24-27-43-39(28-35)38-12-7-13-42(46(38)49-43)48-40-25-18-31-8-3-5-10-36(31)44(40)45-37-11-6-4-9-32(37)19-26-41(45)48/h3-28H,1-2H3.
What are the key properties of 6-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-N,N-bis(4-methylphenyl)dibenzothiophen-2-amine?
6-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-N,N-bis(4-methylphenyl)dibenzothiophen-2-amine has a molecular weight of 644.84 g/mol, XLogP of 13.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-N,N-bis(4-methylphenyl)dibenzothiophen-2-amine is sourced from PubChem (CID 90371820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).