9-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C49H28S — CID 155460632

IUPAC9-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3cc4sc5ccc6ccccc6c5c4c4ccccc34)c3cccc1c23
InChIInChI=1S/C49H28S/c1-2-13-30-29(12-1)24-27-44-47(30)48-37-18-4-3-14-31(37)39(28-45(48)50-44)32-25-26-38-35-17-7-10-22-42(35)49(43-23-11-19-36(32)46(38)43)40-20-8-5-15-33(40)34-16-6-9-21-41(34)49/h1-28H
InChIKeyDBEOEYVZOMGKJN-UHFFFAOYSA-N
MW648.83 g/mol
LogP13.52
Rot. Bonds1

About 9-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

9-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 155460632) has the molecular formula C49H28S and a molecular weight of 648.83 g/mol. Its IUPAC name is 9-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name9-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID155460632
Molecular FormulaC49H28S
Molecular Weight648.83 g/mol
Exact Mass648.19
IUPAC Name9-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3cc4sc5ccc6ccccc6c5c4c4ccccc34)c3cccc1c23
InChIInChI=1S/C49H28S/c1-2-13-30-29(12-1)24-27-44-47(30)48-37-18-4-3-14-31(37)39(28-45(48)50-44)32-25-26-38-35-17-7-10-22-42(35)49(43-23-11-19-36(32)46(38)43)40-20-8-5-15-33(40)34-16-6-9-21-41(34)49/h1-28H
InChIKeyDBEOEYVZOMGKJN-UHFFFAOYSA-N
XLogP13.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.83
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 9-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Related Compounds

spiro[26,27-dithiaheptacyclo[21.2.1.110,13.05,25.06,11.012,17.019,24]heptacosa-1,3,5(25),6(11),7,9,12(17),13,15,19(24),20,22-dodecaene-18,9'-fluorene]
CID 122522373
2-dibenzothiophen-2-yl-4-phenyl-6-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-1,3,5-triazine
CID 155460644
4-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-1,10-phenanthroline
CID 155460674
6-[10-(9,9'-spirobi[fluorene]-3-yl)anthracen-9-yl]-15-thiatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 162712147
N-naphthalen-1-yl-N-(3-phenyl-7,7'-spirobi[benzo[a]phenalene]-3'-yl)dibenzothiophen-3-amine
CID 164950058
10-(6-phenylpyren-1-yl)-13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
CID 154600322
10-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]
CID 170035840
9,9-dinaphthalen-1-ylfluorene
CID 140680296
N-(4-naphtho[2,1-b][1]benzothiol-10-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2-amine
CID 130309223
7'-(10-phenylanthracen-9-yl)spiro[12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,5'-indeno[1,2-b]pyridine]
CID 122631535
N-[4-(5-naphthalen-1-ylnaphthalen-1-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-amine
CID 177114131
7-naphthalen-2-yl-5-spiro[acridine-9,9'-fluorene]-10-yl-12-thia-4,6-diazapentacyclo[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 154600736

Frequently Asked Questions

What is the IUPAC name of 9-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 9-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 155460632) is 9-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 9-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 9-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3cc4sc5ccc6ccccc6c5c4c4ccccc34)c3cccc1c23.
What is the InChIKey of 9-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is DBEOEYVZOMGKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28S/c1-2-13-30-29(12-1)24-27-44-47(30)48-37-18-4-3-14-31(37)39(28-45(48)50-44)32-25-26-38-35-17-7-10-22-42(35)49(43-23-11-19-36(32)46(38)43)40-20-8-5-15-33(40)34-16-6-9-21-41(34)49/h1-28H.
What are the key properties of 9-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
9-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 648.83 g/mol, XLogP of 13.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-spiro[benzo[a]phenalene-7,9'-fluorene]-3-yl-12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 155460632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).