9,9-dimethyl-7-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)fluorene-2-carbonitrile

C41H26N2S — CID 129119500

IUPAC9,9-dimethyl-7-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)fluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5c6ccccc6sc5c34)cc21
InChIInChI=1S/C41H26N2S/c1-41(2)34-20-24(23-42)12-15-28(34)29-16-13-26(21-35(29)41)27-14-17-32-36(22-27)43-39(25-8-4-3-5-9-25)33-19-18-31-30-10-6-7-11-37(30)44-40(31)38(32)33/h3-22H,1-2H3
InChIKeyQSPOPMYTQDXSIB-UHFFFAOYSA-N
MW578.74 g/mol
LogP11.27
Rot. Bonds2

About 9,9-dimethyl-7-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)fluorene-2-carbonitrile

9,9-dimethyl-7-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)fluorene-2-carbonitrile (PubChem CID 129119500) has the molecular formula C41H26N2S and a molecular weight of 578.74 g/mol. Its IUPAC name is 9,9-dimethyl-7-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)fluorene-2-carbonitrile.

Molecular Properties

Compound Name9,9-dimethyl-7-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)fluorene-2-carbonitrile
PubChem CID129119500
Molecular FormulaC41H26N2S
Molecular Weight578.74 g/mol
Exact Mass578.18
IUPAC Name9,9-dimethyl-7-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)fluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5c6ccccc6sc5c34)cc21
InChIInChI=1S/C41H26N2S/c1-41(2)34-20-24(23-42)12-15-28(34)29-16-13-26(21-35(29)41)27-14-17-32-36(22-27)43-39(25-8-4-3-5-9-25)33-19-18-31-30-10-6-7-11-37(30)44-40(31)38(32)33/h3-22H,1-2H3
InChIKeyQSPOPMYTQDXSIB-UHFFFAOYSA-N
XLogP11.27
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.74
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9,9-dimethyl-7-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)fluorene-2-carbonitrile with MolForge

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Related Compounds

18-[4-(9,9-dimethyl-7-pyridin-3-ylfluoren-2-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 129119586
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]fluoren-2-amine
CID 129124364
9,9-dimethyl-7-[10-(14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)anthracen-9-yl]fluorene-2-carbonitrile
CID 129119472
7-[6-(4-fluorophenyl)benzo[k]phenanthridin-9-yl]-9,9-dimethylfluorene-2-carbonitrile
CID 138605696
9,9-dimethyl-N-naphthalen-1-yl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]fluoren-2-amine
CID 129123964
9,9-dimethyl-7-(10-phenyl-29-oxa-9-azaheptacyclo[16.11.0.02,11.03,8.012,17.019,28.020,25]nonacosa-1(18),2(11),3(8),4,6,9,12,14,16,19(28),20,22,24,26-tetradecaen-6-yl)fluorene-2-carbonitrile
CID 129119574
14-[10-(7-isocyano-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 140784201
7-[6-(4-fluorophenyl)benzo[k]phenanthridin-8-yl]-9,9-dimethylfluorene-2-carbonitrile
CID 138605612
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]benzonitrile;4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-4-yl]benzonitrile;7-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]-9,9-dimethylfluorene-2-carbonitrile;4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]benzonitrile
CID 159528396
9,9-dimethyl-7-(13-phenyl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaen-16-yl)fluorene-2-carbonitrile
CID 129183031
9,9-dimethyl-7-[3-(13-phenyl-12-azapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-18-yl)phenyl]fluorene-2-carbonitrile
CID 129182853
11-(9,9-dimethylfluoren-2-yl)-14-phenyl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513495

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-7-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)fluorene-2-carbonitrile?
The IUPAC name of 9,9-dimethyl-7-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)fluorene-2-carbonitrile (CID 129119500) is 9,9-dimethyl-7-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)fluorene-2-carbonitrile.
What is the SMILES notation for 9,9-dimethyl-7-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)fluorene-2-carbonitrile?
The canonical SMILES for 9,9-dimethyl-7-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)fluorene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3ccc4c(c3)nc(-c3ccccc3)c3ccc5c6ccccc6sc5c34)cc21.
What is the InChIKey of 9,9-dimethyl-7-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)fluorene-2-carbonitrile?
The InChIKey is QSPOPMYTQDXSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N2S/c1-41(2)34-20-24(23-42)12-15-28(34)29-16-13-26(21-35(29)41)27-14-17-32-36(22-27)43-39(25-8-4-3-5-9-25)33-19-18-31-30-10-6-7-11-37(30)44-40(31)38(32)33/h3-22H,1-2H3.
What are the key properties of 9,9-dimethyl-7-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)fluorene-2-carbonitrile?
9,9-dimethyl-7-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)fluorene-2-carbonitrile has a molecular weight of 578.74 g/mol, XLogP of 11.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-7-(14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)fluorene-2-carbonitrile is sourced from PubChem (CID 129119500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).