12-(1,3-benzothiazol-6-yl)-20-[24-(9,9-dimethylfluoren-3-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene

C66H39N3O2S — CID 130369666

IUPAC12-(1,3-benzothiazol-6-yl)-20-[24-(9,9-dimethylfluoren-3-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
SMILESCC1(C)c2ccccc2-c2cc(-n3c4cc(-c5cccc6c5oc5cc7c8cc9ccccc9cc8n(-c8ccc9ncsc9c8)c7cc56)ccc4c4c5ccccc5c5c6ccccc6oc5c43)ccc21
InChIInChI=1S/C66H39N3O2S/c1-66(2)52-20-9-7-14-42(52)48-31-39(23-26-53(48)66)69-55-30-38(22-25-46(55)61-43-15-5-6-16-44(43)62-47-17-8-10-21-58(47)70-65(62)63(61)69)41-18-11-19-45-51-33-57-50(34-59(51)71-64(41)45)49-28-36-12-3-4-13-37(36)29-56(49)68(57)40-24-27-54-60(32-40)72-35-67-54/h3-35H,1-2H3
InChIKeyGJUHVZYXIGFOSR-UHFFFAOYSA-N
MW938.12 g/mol
LogP18.57
Rot. Bonds3

About 12-(1,3-benzothiazol-6-yl)-20-[24-(9,9-dimethylfluoren-3-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene

12-(1,3-benzothiazol-6-yl)-20-[24-(9,9-dimethylfluoren-3-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene (PubChem CID 130369666) has the molecular formula C66H39N3O2S and a molecular weight of 938.12 g/mol. Its IUPAC name is 12-(1,3-benzothiazol-6-yl)-20-[24-(9,9-dimethylfluoren-3-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene.

Molecular Properties

Compound Name12-(1,3-benzothiazol-6-yl)-20-[24-(9,9-dimethylfluoren-3-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
PubChem CID130369666
Molecular FormulaC66H39N3O2S
Molecular Weight938.12 g/mol
Exact Mass937.28
IUPAC Name12-(1,3-benzothiazol-6-yl)-20-[24-(9,9-dimethylfluoren-3-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
SMILESCC1(C)c2ccccc2-c2cc(-n3c4cc(-c5cccc6c5oc5cc7c8cc9ccccc9cc8n(-c8ccc9ncsc9c8)c7cc56)ccc4c4c5ccccc5c5c6ccccc6oc5c43)ccc21
InChIInChI=1S/C66H39N3O2S/c1-66(2)52-20-9-7-14-42(52)48-31-39(23-26-53(48)66)69-55-30-38(22-25-46(55)61-43-15-5-6-16-44(43)62-47-17-8-10-21-58(47)70-65(62)63(61)69)41-18-11-19-45-51-33-57-50(34-59(51)71-64(41)45)49-28-36-12-3-4-13-37(36)29-56(49)68(57)40-24-27-54-60(32-40)72-35-67-54/h3-35H,1-2H3
InChIKeyGJUHVZYXIGFOSR-UHFFFAOYSA-N
XLogP18.57
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.12
LogP ≤ 518.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-(1,3-benzothiazol-6-yl)-20-[24-(9,9-dimethylfluoren-3-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(1,3-benzothiazol-6-yl)-20-[24-(9,9-dimethylfluoren-3-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene?
The IUPAC name of 12-(1,3-benzothiazol-6-yl)-20-[24-(9,9-dimethylfluoren-3-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene (CID 130369666) is 12-(1,3-benzothiazol-6-yl)-20-[24-(9,9-dimethylfluoren-3-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene.
What is the SMILES notation for 12-(1,3-benzothiazol-6-yl)-20-[24-(9,9-dimethylfluoren-3-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene?
The canonical SMILES for 12-(1,3-benzothiazol-6-yl)-20-[24-(9,9-dimethylfluoren-3-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene is CC1(C)c2ccccc2-c2cc(-n3c4cc(-c5cccc6c5oc5cc7c8cc9ccccc9cc8n(-c8ccc9ncsc9c8)c7cc56)ccc4c4c5ccccc5c5c6ccccc6oc5c43)ccc21.
What is the InChIKey of 12-(1,3-benzothiazol-6-yl)-20-[24-(9,9-dimethylfluoren-3-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene?
The InChIKey is GJUHVZYXIGFOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H39N3O2S/c1-66(2)52-20-9-7-14-42(52)48-31-39(23-26-53(48)66)69-55-30-38(22-25-46(55)61-43-15-5-6-16-44(43)62-47-17-8-10-21-58(47)70-65(62)63(61)69)41-18-11-19-45-51-33-57-50(34-59(51)71-64(41)45)49-28-36-12-3-4-13-37(36)29-56(49)68(57)40-24-27-54-60(32-40)72-35-67-54/h3-35H,1-2H3.
What are the key properties of 12-(1,3-benzothiazol-6-yl)-20-[24-(9,9-dimethylfluoren-3-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene?
12-(1,3-benzothiazol-6-yl)-20-[24-(9,9-dimethylfluoren-3-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene has a molecular weight of 938.12 g/mol, XLogP of 18.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(1,3-benzothiazol-6-yl)-20-[24-(9,9-dimethylfluoren-3-yl)-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-21-yl]-22-oxa-12-azahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene is sourced from PubChem (CID 130369666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).