10-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C45H26S — CID 170017097

IUPAC10-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESc1ccc2c(c1)Sc1c(-c3cccc4c3C3(c5ccccc5-4)c4ccccc4-c4cccc5cccc3c45)ccc3cccc-2c13
InChIInChI=1S/C45H26S/c1-4-21-37-29(14-1)32-17-7-11-27-13-9-23-39(41(27)32)45(37)38-22-5-2-15-30(38)34-19-10-20-35(43(34)45)36-26-25-28-12-8-18-33-31-16-3-6-24-40(31)46-44(36)42(28)33/h1-26H
InChIKeyNHWDHDGNVRIKQL-UHFFFAOYSA-N
MW598.77 g/mol
LogP12.14
Rot. Bonds1

About 10-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

10-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 170017097) has the molecular formula C45H26S and a molecular weight of 598.77 g/mol. Its IUPAC name is 10-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

Compound Name10-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
PubChem CID170017097
Molecular FormulaC45H26S
Molecular Weight598.77 g/mol
Exact Mass598.18
IUPAC Name10-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESc1ccc2c(c1)Sc1c(-c3cccc4c3C3(c5ccccc5-4)c4ccccc4-c4cccc5cccc3c45)ccc3cccc-2c13
InChIInChI=1S/C45H26S/c1-4-21-37-29(14-1)32-17-7-11-27-13-9-23-39(41(27)32)45(37)38-22-5-2-15-30(38)34-19-10-20-35(43(34)45)36-26-25-28-12-8-18-33-31-16-3-6-24-40(31)46-44(36)42(28)33/h1-26H
InChIKeyNHWDHDGNVRIKQL-UHFFFAOYSA-N
XLogP12.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.77
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 10-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene with MolForge

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Related Compounds

6-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170016893
10-[2-(11-phenylbenzo[a]fluoren-11-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 170022611
6-spiro[benzo[c]fluorene-7,9'-fluorene]-1'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 177127749
10-[3-(11-phenylbenzo[a]fluoren-11-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 170022742
16-spiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 170016518
11-spiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 177127914
4-[2-(9,9'-spirobi[fluorene]-2-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170031427
5-spiro[benzo[a]phenalene-7,9'-fluorene]-3'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170015547
5-spiro[benzo[a]fluorene-11,9'-fluorene]-3'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170015550
9-chlorospiro[benzo[a]phenalene-7,9'-thioxanthene]
CID 164794317
12-(4-spiro[benzo[a]fluorene-11,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 177126941
10-(11-methyl-11-phenylbenzo[b]fluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 170026283

Frequently Asked Questions

What is the IUPAC name of 10-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The IUPAC name of 10-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 170017097) is 10-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.
What is the SMILES notation for 10-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The canonical SMILES for 10-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is c1ccc2c(c1)Sc1c(-c3cccc4c3C3(c5ccccc5-4)c4ccccc4-c4cccc5cccc3c45)ccc3cccc-2c13.
What is the InChIKey of 10-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The InChIKey is NHWDHDGNVRIKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26S/c1-4-21-37-29(14-1)32-17-7-11-27-13-9-23-39(41(27)32)45(37)38-22-5-2-15-30(38)34-19-10-20-35(43(34)45)36-26-25-28-12-8-18-33-31-16-3-6-24-40(31)46-44(36)42(28)33/h1-26H.
What are the key properties of 10-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
10-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene has a molecular weight of 598.77 g/mol, XLogP of 12.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-spiro[benzo[a]phenalene-7,9'-fluorene]-1'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 170017097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).