2-[7-[8-tert-butyl-6-(2-iodo-3-methylthieno[2,3-c]pyridin-7-yl)naphthalen-2-yl]-6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl]-7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridine

C54H47F2IN2S2 — CID 167208080

IUPAC2-[7-[8-tert-butyl-6-(2-iodo-3-methylthieno[2,3-c]pyridin-7-yl)naphthalen-2-yl]-6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl]-7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridine
SMILESCc1c(I)sc2c(-c3cc(C(C)(C)C)c4cc(C5Cc6cc(-c7sc8c(-c9cc(C(C)(C)C)c%10ccccc%10c9)nccc8c7C)ccc6CC5(F)F)ccc4c3)nccc12
InChIInChI=1S/C54H47F2IN2S2/c1-29-39-17-19-58-46(37-21-31-11-9-10-12-41(31)44(26-37)52(3,4)5)49(39)60-48(29)34-15-16-35-28-54(55,56)43(25-36(35)23-34)33-14-13-32-22-38(27-45(42(32)24-33)53(6,7)8)47-50-40(18-20-59-47)30(2)51(57)61-50/h9-24,26-27,43H,25,28H2,1-8H3
InChIKeyZUSRQHZZRCCYCV-UHFFFAOYSA-N
MW953.02 g/mol
LogP16.55
Rot. Bonds4

About 2-[7-[8-tert-butyl-6-(2-iodo-3-methylthieno[2,3-c]pyridin-7-yl)naphthalen-2-yl]-6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl]-7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridine

2-[7-[8-tert-butyl-6-(2-iodo-3-methylthieno[2,3-c]pyridin-7-yl)naphthalen-2-yl]-6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl]-7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridine (PubChem CID 167208080) has the molecular formula C54H47F2IN2S2 and a molecular weight of 953.02 g/mol. Its IUPAC name is 2-[7-[8-tert-butyl-6-(2-iodo-3-methylthieno[2,3-c]pyridin-7-yl)naphthalen-2-yl]-6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl]-7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridine.

Molecular Properties

Compound Name2-[7-[8-tert-butyl-6-(2-iodo-3-methylthieno[2,3-c]pyridin-7-yl)naphthalen-2-yl]-6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl]-7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridine
PubChem CID167208080
Molecular FormulaC54H47F2IN2S2
Molecular Weight953.02 g/mol
Exact Mass952.22
IUPAC Name2-[7-[8-tert-butyl-6-(2-iodo-3-methylthieno[2,3-c]pyridin-7-yl)naphthalen-2-yl]-6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl]-7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridine
SMILESCc1c(I)sc2c(-c3cc(C(C)(C)C)c4cc(C5Cc6cc(-c7sc8c(-c9cc(C(C)(C)C)c%10ccccc%10c9)nccc8c7C)ccc6CC5(F)F)ccc4c3)nccc12
InChIInChI=1S/C54H47F2IN2S2/c1-29-39-17-19-58-46(37-21-31-11-9-10-12-41(31)44(26-37)52(3,4)5)49(39)60-48(29)34-15-16-35-28-54(55,56)43(25-36(35)23-34)33-14-13-32-22-38(27-45(42(32)24-33)53(6,7)8)47-50-40(18-20-59-47)30(2)51(57)61-50/h9-24,26-27,43H,25,28H2,1-8H3
InChIKeyZUSRQHZZRCCYCV-UHFFFAOYSA-N
XLogP16.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.02
LogP ≤ 516.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[7-[8-tert-butyl-6-(2-iodo-3-methylthieno[2,3-c]pyridin-7-yl)naphthalen-2-yl]-6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl]-7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[8-tert-butyl-6-(2-iodo-3-methylthieno[2,3-c]pyridin-7-yl)naphthalen-2-yl]-6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl]-7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridine?
The IUPAC name of 2-[7-[8-tert-butyl-6-(2-iodo-3-methylthieno[2,3-c]pyridin-7-yl)naphthalen-2-yl]-6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl]-7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridine (CID 167208080) is 2-[7-[8-tert-butyl-6-(2-iodo-3-methylthieno[2,3-c]pyridin-7-yl)naphthalen-2-yl]-6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl]-7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridine.
What is the SMILES notation for 2-[7-[8-tert-butyl-6-(2-iodo-3-methylthieno[2,3-c]pyridin-7-yl)naphthalen-2-yl]-6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl]-7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridine?
The canonical SMILES for 2-[7-[8-tert-butyl-6-(2-iodo-3-methylthieno[2,3-c]pyridin-7-yl)naphthalen-2-yl]-6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl]-7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridine is Cc1c(I)sc2c(-c3cc(C(C)(C)C)c4cc(C5Cc6cc(-c7sc8c(-c9cc(C(C)(C)C)c%10ccccc%10c9)nccc8c7C)ccc6CC5(F)F)ccc4c3)nccc12.
What is the InChIKey of 2-[7-[8-tert-butyl-6-(2-iodo-3-methylthieno[2,3-c]pyridin-7-yl)naphthalen-2-yl]-6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl]-7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridine?
The InChIKey is ZUSRQHZZRCCYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H47F2IN2S2/c1-29-39-17-19-58-46(37-21-31-11-9-10-12-41(31)44(26-37)52(3,4)5)49(39)60-48(29)34-15-16-35-28-54(55,56)43(25-36(35)23-34)33-14-13-32-22-38(27-45(42(32)24-33)53(6,7)8)47-50-40(18-20-59-47)30(2)51(57)61-50/h9-24,26-27,43H,25,28H2,1-8H3.
What are the key properties of 2-[7-[8-tert-butyl-6-(2-iodo-3-methylthieno[2,3-c]pyridin-7-yl)naphthalen-2-yl]-6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl]-7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridine?
2-[7-[8-tert-butyl-6-(2-iodo-3-methylthieno[2,3-c]pyridin-7-yl)naphthalen-2-yl]-6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl]-7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridine has a molecular weight of 953.02 g/mol, XLogP of 16.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[8-tert-butyl-6-(2-iodo-3-methylthieno[2,3-c]pyridin-7-yl)naphthalen-2-yl]-6,6-difluoro-7,8-dihydro-5H-naphthalen-2-yl]-7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridine is sourced from PubChem (CID 167208080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).