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

C46H32N2S — CID 90371829

IUPAC8-(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
SMILESCc1cccc(N(c2cccc(C)c2)c2cccc3c2sc2ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc23)c1
InChIInChI=1S/C46H32N2S/c1-29-10-7-14-33(26-29)47(34-15-8-11-30(2)27-34)42-19-9-18-38-39-28-35(22-25-43(39)49-46(38)42)48-40-23-20-31-12-3-5-16-36(31)44(40)45-37-17-6-4-13-32(37)21-24-41(45)48/h3-28H,1-2H3
InChIKeyGRANLENIJRLYSD-UHFFFAOYSA-N
MW644.84 g/mol
LogP13.54
Rot. Bonds4

About 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

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 (PubChem CID 90371829) has the molecular formula C46H32N2S and a molecular weight of 644.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID90371829
Molecular FormulaC46H32N2S
Molecular Weight644.84 g/mol
Exact Mass644.23
IUPAC Name8-(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
SMILESCc1cccc(N(c2cccc(C)c2)c2cccc3c2sc2ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc23)c1
InChIInChI=1S/C46H32N2S/c1-29-10-7-14-33(26-29)47(34-15-8-11-30(2)27-34)42-19-9-18-38-39-28-35(22-25-43(39)49-46(38)42)48-40-23-20-31-12-3-5-16-36(31)44(40)45-37-17-6-4-13-32(37)21-24-41(45)48/h3-28H,1-2H3
InChIKeyGRANLENIJRLYSD-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 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 with MolForge

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Related Compounds

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
7-naphthalen-2-yl-N-naphtho[1,2-b][1]benzothiol-8-yl-N-phenylbenzo[c]carbazol-10-amine
CID 163616554
4-N,4-N,10-N,10-N-tetraphenyl-7-[4-(N-phenylanilino)phenyl]-[1]benzothiolo[2,3-b]carbazole-4,10-diamine
CID 118122688
7-dibenzothiophen-2-yl-9-methylbenzo[c]carbazole
CID 145362377
12-[20-(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)-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17(22),18,20-undecaen-6-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 153303269
9-N,10-N-di(dibenzothiophen-4-yl)-9-N,10-N-bis(3-methylphenyl)anthracene-9,10-diamine
CID 58461923
9-(3-methylphenyl)-N-[9-(3-methylphenyl)carbazol-3-yl]-N-naphthalen-1-ylcarbazol-3-amine
CID 148860377
N-dibenzothiophen-2-yl-N-naphthalen-1-yl-5-naphthalen-2-ylbenzo[b]carbazol-3-amine
CID 163689901
9-dibenzothiophen-2-yl-N-dibenzothiophen-4-yl-N,6,8-triphenylcarbazol-3-amine
CID 177286488
8-carbazol-9-yl-N,N-dinaphthalen-1-yldibenzothiophen-3-amine
CID 90372254
N-dibenzothiophen-4-yl-N,9-bis(4-phenylphenyl)carbazol-3-amine
CID 129119341
N-[4-(4-benzo[c]carbazol-7-ylphenyl)phenyl]-N-(9H-fluoren-2-yl)dibenzothiophen-4-amine
CID 121329704

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(N(c2cccc(C)c2)c2cccc3c2sc2ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc23)c1.
What is the InChIKey of 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?
The InChIKey is GRANLENIJRLYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2S/c1-29-10-7-14-33(26-29)47(34-15-8-11-30(2)27-34)42-19-9-18-38-39-28-35(22-25-43(39)49-46(38)42)48-40-23-20-31-12-3-5-16-36(31)44(40)45-37-17-6-4-13-32(37)21-24-41(45)48/h3-28H,1-2H3.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 90371829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).