9-[3-(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)carbazol-9-yl]-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole

C53H33N3S — CID 126614209

IUPAC9-[3-(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)carbazol-9-yl]-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
SMILESc1ccc(C2Nc3c(ccc4ccc5cc(-n6c7ccccc7c7cc(-n8c9ccc%10ccccc%10c9c9c%10ccccc%10ccc98)ccc76)ccc5c34)S2)cc1
InChIInChI=1S/C53H33N3S/c1-2-12-35(13-3-1)53-54-52-48(57-53)29-22-34-18-19-36-30-37(23-25-41(36)49(34)52)55-44-17-9-8-16-42(44)43-31-38(24-28-45(43)55)56-46-26-20-32-10-4-6-14-39(32)50(46)51-40-15-7-5-11-33(40)21-27-47(51)56/h1-31,53-54H
InChIKeyJIDFIKDCCMQUTA-UHFFFAOYSA-N
MW743.94 g/mol
LogP14.71
Rot. Bonds3

About 9-[3-(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)carbazol-9-yl]-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole

9-[3-(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)carbazol-9-yl]-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole (PubChem CID 126614209) has the molecular formula C53H33N3S and a molecular weight of 743.94 g/mol. Its IUPAC name is 9-[3-(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)carbazol-9-yl]-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole.

Molecular Properties

Compound Name9-[3-(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)carbazol-9-yl]-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
PubChem CID126614209
Molecular FormulaC53H33N3S
Molecular Weight743.94 g/mol
Exact Mass743.24
IUPAC Name9-[3-(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)carbazol-9-yl]-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
SMILESc1ccc(C2Nc3c(ccc4ccc5cc(-n6c7ccccc7c7cc(-n8c9ccc%10ccccc%10c9c9c%10ccccc%10ccc98)ccc76)ccc5c34)S2)cc1
InChIInChI=1S/C53H33N3S/c1-2-12-35(13-3-1)53-54-52-48(57-53)29-22-34-18-19-36-30-37(23-25-41(36)49(34)52)55-44-17-9-8-16-42(44)43-31-38(24-28-45(43)55)56-46-26-20-32-10-4-6-14-39(32)50(46)51-40-15-7-5-11-33(40)21-27-47(51)56/h1-31,53-54H
InChIKeyJIDFIKDCCMQUTA-UHFFFAOYSA-N
XLogP14.71
TPSA21.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.94
LogP ≤ 514.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-[3-(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)carbazol-9-yl]-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole with MolForge

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Related Compounds

2-phenyl-9-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 126613502
2-phenyl-9-[4-phenyl-6-(9-phenylcarbazol-2-yl)pyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 145261293
2-(4-benzo[b]carbazol-5-ylphenyl)-8-phenyl-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 167453324
15-[4-(9-phenylcarbazol-3-yl)phenyl]-15-azahexacyclo[12.11.0.02,11.04,9.016,25.019,24]pentacosa-1(14),2,4,6,8,10,12,16(25),17,19,21,23-dodecaene
CID 164740446
12-phenyl-15-(9-phenylcarbazol-3-yl)-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 122465510
2-phenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 126614553
2-[4-(9-phenylcarbazol-2-yl)phenyl]-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 167452942
2-phenyl-9-[6-phenyl-4-(9-phenyl-2,3-dihydrocarbazol-2-yl)-1,4-dihydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 145303308
12-[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)-9-[4-[4,6-bis[4-[3,6-bis(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)carbazol-9-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]carbazol-3-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 132605987
5,19-di(carbazol-9-yl)-9-methyl-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16(21),17,19-decaene
CID 132542295
7-(4-carbazol-9-ylphenyl)-5-phenanthren-2-ylindolo[2,3-b]carbazole
CID 134168535
12-phenyl-7-(9-phenylcarbazol-3-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
CID 121246518

Frequently Asked Questions

What is the IUPAC name of 9-[3-(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)carbazol-9-yl]-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
The IUPAC name of 9-[3-(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)carbazol-9-yl]-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole (CID 126614209) is 9-[3-(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)carbazol-9-yl]-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole.
What is the SMILES notation for 9-[3-(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)carbazol-9-yl]-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
The canonical SMILES for 9-[3-(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)carbazol-9-yl]-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole is c1ccc(C2Nc3c(ccc4ccc5cc(-n6c7ccccc7c7cc(-n8c9ccc%10ccccc%10c9c9c%10ccccc%10ccc98)ccc76)ccc5c34)S2)cc1.
What is the InChIKey of 9-[3-(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)carbazol-9-yl]-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
The InChIKey is JIDFIKDCCMQUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3S/c1-2-12-35(13-3-1)53-54-52-48(57-53)29-22-34-18-19-36-30-37(23-25-41(36)49(34)52)55-44-17-9-8-16-42(44)43-31-38(24-28-45(43)55)56-46-26-20-32-10-4-6-14-39(32)50(46)51-40-15-7-5-11-33(40)21-27-47(51)56/h1-31,53-54H.
What are the key properties of 9-[3-(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)carbazol-9-yl]-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole?
9-[3-(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)carbazol-9-yl]-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole has a molecular weight of 743.94 g/mol, XLogP of 14.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(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)carbazol-9-yl]-2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole is sourced from PubChem (CID 126614209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).