21-(9,9'-spirobi[fluorene]-2-yl)-9,18-dithia-14,16,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

C47H25N3S2 — CID 138639353

IUPAC21-(9,9'-spirobi[fluorene]-2-yl)-9,18-dithia-14,16,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-n3c4ccccc4c4c5c6ccccc6sc5c5c6cncnc6sc5c43)cc21
InChIInChI=1S/C47H25N3S2/c1-6-16-34-27(11-1)28-12-2-7-17-35(28)47(34)36-18-8-3-13-29(36)30-22-21-26(23-37(30)47)50-38-19-9-4-14-31(38)40-41-32-15-5-10-20-39(32)51-44(41)42-33-24-48-25-49-46(33)52-45(42)43(40)50/h1-25H
InChIKeyZXECLMNCTCBVEQ-UHFFFAOYSA-N
MW695.87 g/mol
LogP12.65
Rot. Bonds1

About 21-(9,9'-spirobi[fluorene]-2-yl)-9,18-dithia-14,16,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

21-(9,9'-spirobi[fluorene]-2-yl)-9,18-dithia-14,16,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 138639353) has the molecular formula C47H25N3S2 and a molecular weight of 695.87 g/mol. Its IUPAC name is 21-(9,9'-spirobi[fluorene]-2-yl)-9,18-dithia-14,16,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

Compound Name21-(9,9'-spirobi[fluorene]-2-yl)-9,18-dithia-14,16,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
PubChem CID138639353
Molecular FormulaC47H25N3S2
Molecular Weight695.87 g/mol
Exact Mass695.15
IUPAC Name21-(9,9'-spirobi[fluorene]-2-yl)-9,18-dithia-14,16,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-n3c4ccccc4c4c5c6ccccc6sc5c5c6cncnc6sc5c43)cc21
InChIInChI=1S/C47H25N3S2/c1-6-16-34-27(11-1)28-12-2-7-17-35(28)47(34)36-18-8-3-13-29(36)30-22-21-26(23-37(30)47)50-38-19-9-4-14-31(38)40-41-32-15-5-10-20-39(32)51-44(41)42-33-24-48-25-49-46(33)52-45(42)43(40)50/h1-25H
InChIKeyZXECLMNCTCBVEQ-UHFFFAOYSA-N
XLogP12.65
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.87
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 21-(9,9'-spirobi[fluorene]-2-yl)-9,18-dithia-14,16,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

18-(9,9'-spirobi[fluorene]-2-yl)-9,21-dithia-18,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
CID 138640710
21-triphenylen-2-yl-9,18-dithia-14,16,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 138640278
20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-5,7,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 138640256
9-dibenzothiophen-2-yl-18,21-dithia-9,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-dibenzothiophen-4-yl-18,21-dithia-9,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,21-dithia-9,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-(9,9'-spirobi[fluorene]-2-yl)-18,21-dithia-9,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 161343904
9-dibenzothiophen-2-yl-18,21-dithia-9,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 138639609
18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,21-dithia-5,7,18-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
CID 138639846
24-(9,9'-spirobi[fluorene]-3-yl)-9-thia-13,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene
CID 164836819
21-triphenylen-2-yl-9,18-dithia-4,6,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 138640639
27-(3,5-diphenylphenyl)-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-(4-phenylphenyl)-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene;27-triphenylen-2-yl-9,18-dithia-5,7,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaene
CID 158968438
18-[4-(4-phenylquinazolin-2-yl)phenyl]-9,21-dithia-18,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
CID 138639265
21-(4-phenylphenyl)-9,18-dithia-7,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
CID 138640606
18-(9,9-diphenylfluoren-2-yl)-9,9-dimethyl-21-thia-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635410

Frequently Asked Questions

What is the IUPAC name of 21-(9,9'-spirobi[fluorene]-2-yl)-9,18-dithia-14,16,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The IUPAC name of 21-(9,9'-spirobi[fluorene]-2-yl)-9,18-dithia-14,16,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (CID 138639353) is 21-(9,9'-spirobi[fluorene]-2-yl)-9,18-dithia-14,16,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.
What is the SMILES notation for 21-(9,9'-spirobi[fluorene]-2-yl)-9,18-dithia-14,16,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The canonical SMILES for 21-(9,9'-spirobi[fluorene]-2-yl)-9,18-dithia-14,16,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-n3c4ccccc4c4c5c6ccccc6sc5c5c6cncnc6sc5c43)cc21.
What is the InChIKey of 21-(9,9'-spirobi[fluorene]-2-yl)-9,18-dithia-14,16,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
The InChIKey is ZXECLMNCTCBVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H25N3S2/c1-6-16-34-27(11-1)28-12-2-7-17-35(28)47(34)36-18-8-3-13-29(36)30-22-21-26(23-37(30)47)50-38-19-9-4-14-31(38)40-41-32-15-5-10-20-39(32)51-44(41)42-33-24-48-25-49-46(33)52-45(42)43(40)50/h1-25H.
What are the key properties of 21-(9,9'-spirobi[fluorene]-2-yl)-9,18-dithia-14,16,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?
21-(9,9'-spirobi[fluorene]-2-yl)-9,18-dithia-14,16,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 695.87 g/mol, XLogP of 12.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(9,9'-spirobi[fluorene]-2-yl)-9,18-dithia-14,16,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 138639353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).