2-[8-[(4R,7S,8S,9S)-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynylsulfanyl-diiodophosphane

C30H26F2I2N5PS2 — CID 170374479

IUPAC2-[8-[(4R,7S,8S,9S)-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynylsulfanyl-diiodophosphane
SMILESCCSc1nc2c3c(nc(-c4cccc5ccc(F)c(C#CSP(I)I)c45)c(F)c3n1)C[C@H](C)[C@H]1[C@@H]3CC[C@H](CN21)N3
InChIInChI=1S/C30H26F2I2N5PS2/c1-3-41-30-37-27-24-22(13-15(2)28-21-10-8-17(35-21)14-39(28)29(24)38-30)36-26(25(27)32)19-6-4-5-16-7-9-20(31)18(23(16)19)11-12-42-40(33)34/h4-7,9,15,17,21,28,35H,3,8,10,13-14H2,1-2H3/t15-,17+,21-,28-/m0/s1
InChIKeyVWWMEOGPQHLIJK-IEPNTSQRSA-N
MW843.48 g/mol
LogP8.88
Rot. Bonds4

About 2-[8-[(4R,7S,8S,9S)-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynylsulfanyl-diiodophosphane

2-[8-[(4R,7S,8S,9S)-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynylsulfanyl-diiodophosphane (PubChem CID 170374479) has the molecular formula C30H26F2I2N5PS2 and a molecular weight of 843.48 g/mol. Its IUPAC name is 2-[8-[(4R,7S,8S,9S)-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynylsulfanyl-diiodophosphane.

Molecular Properties

Compound Name2-[8-[(4R,7S,8S,9S)-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynylsulfanyl-diiodophosphane
PubChem CID170374479
Molecular FormulaC30H26F2I2N5PS2
Molecular Weight843.48 g/mol
Exact Mass842.94
IUPAC Name2-[8-[(4R,7S,8S,9S)-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynylsulfanyl-diiodophosphane
SMILESCCSc1nc2c3c(nc(-c4cccc5ccc(F)c(C#CSP(I)I)c45)c(F)c3n1)C[C@H](C)[C@H]1[C@@H]3CC[C@H](CN21)N3
InChIInChI=1S/C30H26F2I2N5PS2/c1-3-41-30-37-27-24-22(13-15(2)28-21-10-8-17(35-21)14-39(28)29(24)38-30)36-26(25(27)32)19-6-4-5-16-7-9-20(31)18(23(16)19)11-12-42-40(33)34/h4-7,9,15,17,21,28,35H,3,8,10,13-14H2,1-2H3/t15-,17+,21-,28-/m0/s1
InChIKeyVWWMEOGPQHLIJK-IEPNTSQRSA-N
XLogP8.88
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.48
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[8-[(4R,7S,8S,9S)-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynylsulfanyl-diiodophosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(4R,7S,8S,9S)-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynylsulfanyl-diiodophosphane?
The IUPAC name of 2-[8-[(4R,7S,8S,9S)-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynylsulfanyl-diiodophosphane (CID 170374479) is 2-[8-[(4R,7S,8S,9S)-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynylsulfanyl-diiodophosphane.
What is the SMILES notation for 2-[8-[(4R,7S,8S,9S)-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynylsulfanyl-diiodophosphane?
The canonical SMILES for 2-[8-[(4R,7S,8S,9S)-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynylsulfanyl-diiodophosphane is CCSc1nc2c3c(nc(-c4cccc5ccc(F)c(C#CSP(I)I)c45)c(F)c3n1)C[C@H](C)[C@H]1[C@@H]3CC[C@H](CN21)N3.
What is the InChIKey of 2-[8-[(4R,7S,8S,9S)-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynylsulfanyl-diiodophosphane?
The InChIKey is VWWMEOGPQHLIJK-IEPNTSQRSA-N. The full InChI is InChI=1S/C30H26F2I2N5PS2/c1-3-41-30-37-27-24-22(13-15(2)28-21-10-8-17(35-21)14-39(28)29(24)38-30)36-26(25(27)32)19-6-4-5-16-7-9-20(31)18(23(16)19)11-12-42-40(33)34/h4-7,9,15,17,21,28,35H,3,8,10,13-14H2,1-2H3/t15-,17+,21-,28-/m0/s1.
What are the key properties of 2-[8-[(4R,7S,8S,9S)-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynylsulfanyl-diiodophosphane?
2-[8-[(4R,7S,8S,9S)-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynylsulfanyl-diiodophosphane has a molecular weight of 843.48 g/mol, XLogP of 8.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(4R,7S,8S,9S)-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaen-13-yl]-2-fluoronaphthalen-1-yl]ethynylsulfanyl-diiodophosphane is sourced from PubChem (CID 170374479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).