6-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N,N-diphenyl-9,10-dithiophen-2-ylanthracen-2-amine

C55H38N2OS2 — CID 146213038

IUPAC6-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N,N-diphenyl-9,10-dithiophen-2-ylanthracen-2-amine
SMILESCC1(C)c2ccccc2N(c2ccc3c(-c4cccs4)c4cc(N(c5ccccc5)c5ccccc5)ccc4c(-c4cccs4)c3c2)c2cc3oc4ccccc4c3cc21
InChIInChI=1S/C55H38N2OS2/c1-55(2)45-20-10-11-21-47(45)57(48-34-50-42(33-46(48)55)39-19-9-12-22-49(39)58-50)38-26-28-41-44(32-38)54(52-24-14-30-60-52)40-27-25-37(31-43(40)53(41)51-23-13-29-59-51)56(35-15-5-3-6-16-35)36-17-7-4-8-18-36/h3-34H,1-2H3
InChIKeyDMMXXHWROICHSS-UHFFFAOYSA-N
MW807.06 g/mol
LogP16.93
Rot. Bonds6

About 6-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N,N-diphenyl-9,10-dithiophen-2-ylanthracen-2-amine

6-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N,N-diphenyl-9,10-dithiophen-2-ylanthracen-2-amine (PubChem CID 146213038) has the molecular formula C55H38N2OS2 and a molecular weight of 807.06 g/mol. Its IUPAC name is 6-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N,N-diphenyl-9,10-dithiophen-2-ylanthracen-2-amine.

Molecular Properties

Compound Name6-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N,N-diphenyl-9,10-dithiophen-2-ylanthracen-2-amine
PubChem CID146213038
Molecular FormulaC55H38N2OS2
Molecular Weight807.06 g/mol
Exact Mass806.24
IUPAC Name6-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N,N-diphenyl-9,10-dithiophen-2-ylanthracen-2-amine
SMILESCC1(C)c2ccccc2N(c2ccc3c(-c4cccs4)c4cc(N(c5ccccc5)c5ccccc5)ccc4c(-c4cccs4)c3c2)c2cc3oc4ccccc4c3cc21
InChIInChI=1S/C55H38N2OS2/c1-55(2)45-20-10-11-21-47(45)57(48-34-50-42(33-46(48)55)39-19-9-12-22-49(39)58-50)38-26-28-41-44(32-38)54(52-24-14-30-60-52)40-27-25-37(31-43(40)53(41)51-23-13-29-59-51)56(35-15-5-3-6-16-35)36-17-7-4-8-18-36/h3-34H,1-2H3
InChIKeyDMMXXHWROICHSS-UHFFFAOYSA-N
XLogP16.93
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.06
LogP ≤ 516.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 6-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N,N-diphenyl-9,10-dithiophen-2-ylanthracen-2-amine with MolForge

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Related Compounds

7-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-1-yl-N-phenylphenanthren-2-amine
CID 146213041
14-[9,10-diphenyl-6-(2,7,9,9-tetramethylacridin-10-yl)anthracen-2-yl]-21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 146213328
N,N-bis[4-[3-(9,9-dimethylacridin-10-yl)phenyl]phenyl]dibenzofuran-3-amine
CID 122425331
12-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N-naphthalen-2-yl-N-phenylchrysen-6-amine
CID 146213039
14-[6-(9,9-dimethylacridin-10-yl)pyren-1-yl]-21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 146213492
2-(10-dibenzofuran-2-yl-9,9-dimethylacridin-2-yl)-9,9-dimethyl-10-phenylacridine
CID 70936026
14-dibenzofuran-3-yl-10,10,21,21-tetramethyl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 144670341
7-dibenzofuran-2-yl-9,9-dimethyl-N-phenanthren-3-yl-N-phenyl-10-(4-phenylphenyl)acridin-2-amine
CID 118122889
2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(9,9-dimethylfluoren-2-yl)-2-N,6-N-diphenylanthracene-2,6-diamine
CID 89254555
10-[7-[10,10-dimethyl-3-(N-phenylanilino)-9H-anthracen-9-yl]triphenylen-2-yl]-9,9-dimethyl-N,N-diphenylacridin-2-amine
CID 121475671
N-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,6-dimethylanthracen-9-yl]-N-phenyldibenzofuran-2-amine
CID 146213345
9-[5-(9,9-dimethylacridin-10-yl)-2-(N-phenylanilino)phenyl]-N,N-diphenylcarbazol-3-amine
CID 90061389

Frequently Asked Questions

What is the IUPAC name of 6-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N,N-diphenyl-9,10-dithiophen-2-ylanthracen-2-amine?
The IUPAC name of 6-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N,N-diphenyl-9,10-dithiophen-2-ylanthracen-2-amine (CID 146213038) is 6-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N,N-diphenyl-9,10-dithiophen-2-ylanthracen-2-amine.
What is the SMILES notation for 6-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N,N-diphenyl-9,10-dithiophen-2-ylanthracen-2-amine?
The canonical SMILES for 6-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N,N-diphenyl-9,10-dithiophen-2-ylanthracen-2-amine is CC1(C)c2ccccc2N(c2ccc3c(-c4cccs4)c4cc(N(c5ccccc5)c5ccccc5)ccc4c(-c4cccs4)c3c2)c2cc3oc4ccccc4c3cc21.
What is the InChIKey of 6-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N,N-diphenyl-9,10-dithiophen-2-ylanthracen-2-amine?
The InChIKey is DMMXXHWROICHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N2OS2/c1-55(2)45-20-10-11-21-47(45)57(48-34-50-42(33-46(48)55)39-19-9-12-22-49(39)58-50)38-26-28-41-44(32-38)54(52-24-14-30-60-52)40-27-25-37(31-43(40)53(41)51-23-13-29-59-51)56(35-15-5-3-6-16-35)36-17-7-4-8-18-36/h3-34H,1-2H3.
What are the key properties of 6-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N,N-diphenyl-9,10-dithiophen-2-ylanthracen-2-amine?
6-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N,N-diphenyl-9,10-dithiophen-2-ylanthracen-2-amine has a molecular weight of 807.06 g/mol, XLogP of 16.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(21,21-dimethyl-10-oxa-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-N,N-diphenyl-9,10-dithiophen-2-ylanthracen-2-amine is sourced from PubChem (CID 146213038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).